4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide)

C173H203B10FN20O41S10 — CID 159816553

IUPAC4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide)
SMILESCCCCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.CCCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.CCCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.CCCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.CCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.CCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.COCCCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.O=S(=O)(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)C1CC1.O=S(=O)(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)C1CC1.O=S(=O)(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)c1ccc(F)cc1
InChIInChI=1S/C20H18BFN2O4S.C18H23BN2O5S.C18H23BN2O4S.2C17H19BN2O4S.3C17H21BN2O4S.2C16H19BN2O4S/c22-13-4-6-15(7-5-13)29(26,27)24-14-8-12(9-14)17-10-21(25)28-19-11-23-18-3-1-2-16(18)20(17)19;1-25-6-3-7-27(23,24)21-13-8-12(9-13)15-10-19(22)26-17-11-20-16-5-2-4-14(16)18(15)17;1-2-3-7-26(23,24)21-13-8-12(9-13)15-10-19(22)25-17-11-20-16-6-4-5-14(16)18(15)17;2*21-18-8-14(10-6-11(7-10)20-25(22,23)12-4-5-12)17-13-2-1-3-15(13)19-9-16(17)24-18;3*1-2-6-25(22,23)20-12-7-11(8-12)14-9-18(21)24-16-10-19-15-5-3-4-13(15)17(14)16;2*1-2-24(21,22)19-11-6-10(7-11)13-8-17(20)23-15-9-18-14-5-3-4-12(14)16(13)15/h1-2,4-7,10-12,14,24-25H,3,8-9H2;2,4,10-13,21-22H,3,5-9H2,1H3;4-5,10-13,21-22H,2-3,6-9H2,1H3;2*1-2,8-12,20-21H,3-7H2;3*3-4,9-12,20-21H,2,5-8H2,1H3;2*3-4,8-11,19-20H,2,5-7H2,1H3
InChIKeyNLRNCLAKTIMHNM-UHFFFAOYSA-N
MW3666.41 g/mol
LogP15.07
Rot. Bonds48

About 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide)

4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide) (PubChem CID 159816553) has the molecular formula C173H203B10FN20O41S10 and a molecular weight of 3666.41 g/mol. Its IUPAC name is 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide).

Molecular Properties

Compound Name4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide)
PubChem CID159816553
Molecular FormulaC173H203B10FN20O41S10
Molecular Weight3666.41 g/mol
Exact Mass3665.25
IUPAC Name4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide)
SMILESCCCCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.CCCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.CCCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.CCCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.CCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.CCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.COCCCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.O=S(=O)(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)C1CC1.O=S(=O)(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)C1CC1.O=S(=O)(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)c1ccc(F)cc1
InChIInChI=1S/C20H18BFN2O4S.C18H23BN2O5S.C18H23BN2O4S.2C17H19BN2O4S.3C17H21BN2O4S.2C16H19BN2O4S/c22-13-4-6-15(7-5-13)29(26,27)24-14-8-12(9-14)17-10-21(25)28-19-11-23-18-3-1-2-16(18)20(17)19;1-25-6-3-7-27(23,24)21-13-8-12(9-13)15-10-19(22)26-17-11-20-16-5-2-4-14(16)18(15)17;1-2-3-7-26(23,24)21-13-8-12(9-13)15-10-19(22)25-17-11-20-16-6-4-5-14(16)18(15)17;2*21-18-8-14(10-6-11(7-10)20-25(22,23)12-4-5-12)17-13-2-1-3-15(13)19-9-16(17)24-18;3*1-2-6-25(22,23)20-12-7-11(8-12)14-9-18(21)24-16-10-19-15-5-3-4-13(15)17(14)16;2*1-2-24(21,22)19-11-6-10(7-11)13-8-17(20)23-15-9-18-14-5-3-4-12(14)16(13)15/h1-2,4-7,10-12,14,24-25H,3,8-9H2;2,4,10-13,21-22H,3,5-9H2,1H3;4-5,10-13,21-22H,2-3,6-9H2,1H3;2*1-2,8-12,20-21H,3-7H2;3*3-4,9-12,20-21H,2,5-8H2,1H3;2*3-4,8-11,19-20H,2,5-7H2,1H3
InChIKeyNLRNCLAKTIMHNM-UHFFFAOYSA-N
XLogP15.07
TPSA894.43 Ų
H-Bond Donors20
H-Bond Acceptors51
Rotatable Bonds48
Heavy Atoms255
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003666.41
LogP ≤ 515.07
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide)?
The IUPAC name of 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide) (CID 159816553) is 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide).
What is the SMILES notation for 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide)?
The canonical SMILES for 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide) is CCCCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.CCCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.CCCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.CCCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.CCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.CCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.COCCCS(=O)(=O)NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1.O=S(=O)(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)C1CC1.O=S(=O)(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)C1CC1.O=S(=O)(NC1CC(C2=CB(O)Oc3cnc4c(c32)C=CC4)C1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide)?
The InChIKey is NLRNCLAKTIMHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BFN2O4S.C18H23BN2O5S.C18H23BN2O4S.2C17H19BN2O4S.3C17H21BN2O4S.2C16H19BN2O4S/c22-13-4-6-15(7-5-13)29(26,27)24-14-8-12(9-14)17-10-21(25)28-19-11-23-18-3-1-2-16(18)20(17)19;1-25-6-3-7-27(23,24)21-13-8-12(9-13)15-10-19(22)26-17-11-20-16-5-2-4-14(16)18(15)17;1-2-3-7-26(23,24)21-13-8-12(9-13)15-10-19(22)25-17-11-20-16-6-4-5-14(16)18(15)17;2*21-18-8-14(10-6-11(7-10)20-25(22,23)12-4-5-12)17-13-2-1-3-15(13)19-9-16(17)24-18;3*1-2-6-25(22,23)20-12-7-11(8-12)14-9-18(21)24-16-10-19-15-5-3-4-13(15)17(14)16;2*1-2-24(21,22)19-11-6-10(7-11)13-8-17(20)23-15-9-18-14-5-3-4-12(14)16(13)15/h1-2,4-7,10-12,14,24-25H,3,8-9H2;2,4,10-13,21-22H,3,5-9H2,1H3;4-5,10-13,21-22H,2-3,6-9H2,1H3;2*1-2,8-12,20-21H,3-7H2;3*3-4,9-12,20-21H,2,5-8H2,1H3;2*3-4,8-11,19-20H,2,5-7H2,1H3.
What are the key properties of 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide)?
4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide) has a molecular weight of 3666.41 g/mol, XLogP of 15.07, 48 rotatable bonds, 20 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide;N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]butane-1-sulfonamide;bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]cyclopropanesulfonamide);bis(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]ethanesulfonamide);N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]-3-methoxypropane-1-sulfonamide;tris(N-[3-(11-hydroxy-10-oxa-7-aza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide) is sourced from PubChem (CID 159816553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).