13-[3-(butylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-methoxycyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-morpholin-4-ylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]acetonitrile;3-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]propanenitrile

C88H104B5N13O14S — CID 167691188

About 13-[3-(butylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-methoxycyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-morpholin-4-ylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]acetonitrile;3-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]propanenitrile

13-[3-(butylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-methoxycyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-morpholin-4-ylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]acetonitrile;3-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]propanenitrile (PubChem CID 167691188) has the molecular formula C88H104B5N13O14S and a molecular weight of 1654.00 g/mol. Its IUPAC name is 13-[3-(butylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-methoxycyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-morpholin-4-ylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]acetonitrile;3-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]propanenitrile.

Molecular Properties

• Compound Name: 13-[3-(butylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-methoxycyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-morpholin-4-ylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]acetonitrile;3-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]propanenitrile
• PubChem CID: 167691188
• Molecular Formula: C88H104B5N13O14S
• Molecular Weight: 1654.00 g/mol
• Exact Mass: 1653.80
• IUPAC Name: 13-[3-(butylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-methoxycyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-morpholin-4-ylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]acetonitrile;3-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]propanenitrile
• SMILES: CCCCS(=O)(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.COC1CCC(C2=CB(O)Oc3cnc4[nH]ccc4c32)CC1.N#CCC1CCC(C2=CB(O)Oc3cnc4[nH]ccc4c32)CC1.N#CCCC1CCC(C2=CB(O)Oc3cnc4[nH]ccc4c32)CC1.OB1C=C(C2CCC(N3CCOCC3)CC2)c2c(cnc3[nH]ccc23)O1
• InChI: InChI=1S/C19H24BN3O3.C18H20BN3O2.C18H23BN2O4S.C17H18BN3O2.C16H19BN2O3/c24-20-11-16(18-15-5-6-21-19(15)22-12-17(18)26-20)13-1-3-14(4-2-13)23-7-9-25-10-8-23;20-8-1-2-12-3-5-13(6-4-12)15-10-19(23)24-16-11-22-18-14(17(15)16)7-9-21-18;1-2-3-6-26(23,24)11-12-7-13(8-12)15-9-19(22)25-16-10-21-18-14(17(15)16)4-5-20-18;19-7-5-11-1-3-12(4-2-11)14-9-18(22)23-15-10-21-17-13(16(14)15)6-8-20-17;1-21-11-4-2-10(3-5-11)13-8-17(20)22-14-9-19-16-12(15(13)14)6-7-18-16/h5-6,11-14,24H,1-4,7-10H2,(H,21,22);7,9-13,23H,1-6H2,(H,21,22);4-5,9-10,12-13,22H,2-3,6-8,11H2,1H3,(H,20,21);6,8-12,22H,1-5H2,(H,20,21);6-11,20H,2-5H2,1H3,(H,18,19)
• InChIKey: WYWNVTXKQGEUBI-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 394.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1654.00
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[3-(butylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-methoxycyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-morpholin-4-ylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]acetonitrile;3-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]propanenitrile?

The IUPAC name of 13-[3-(butylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-methoxycyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-morpholin-4-ylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]acetonitrile;3-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]propanenitrile (CID 167691188) is 13-[3-(butylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-methoxycyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-morpholin-4-ylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]acetonitrile;3-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]propanenitrile.

What is the SMILES notation for 13-[3-(butylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-methoxycyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-morpholin-4-ylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]acetonitrile;3-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]propanenitrile?

The canonical SMILES for 13-[3-(butylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-methoxycyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-morpholin-4-ylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]acetonitrile;3-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]propanenitrile is CCCCS(=O)(=O)CC1CC(C2=CB(O)Oc3cnc4[nH]ccc4c32)C1.COC1CCC(C2=CB(O)Oc3cnc4[nH]ccc4c32)CC1.N#CCC1CCC(C2=CB(O)Oc3cnc4[nH]ccc4c32)CC1.N#CCCC1CCC(C2=CB(O)Oc3cnc4[nH]ccc4c32)CC1.OB1C=C(C2CCC(N3CCOCC3)CC2)c2c(cnc3[nH]ccc23)O1.

What is the InChIKey of 13-[3-(butylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-methoxycyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-morpholin-4-ylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]acetonitrile;3-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]propanenitrile?

The InChIKey is WYWNVTXKQGEUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BN3O3.C18H20BN3O2.C18H23BN2O4S.C17H18BN3O2.C16H19BN2O3/c24-20-11-16(18-15-5-6-21-19(15)22-12-17(18)26-20)13-1-3-14(4-2-13)23-7-9-25-10-8-23;20-8-1-2-12-3-5-13(6-4-12)15-10-19(23)24-16-11-22-18-14(17(15)16)7-9-21-18;1-2-3-6-26(23,24)11-12-7-13(8-12)15-9-19(22)25-16-10-21-18-14(17(15)16)4-5-20-18;19-7-5-11-1-3-12(4-2-11)14-9-18(22)23-15-10-21-17-13(16(14)15)6-8-20-17;1-21-11-4-2-10(3-5-11)13-8-17(20)22-14-9-19-16-12(15(13)14)6-7-18-16/h5-6,11-14,24H,1-4,7-10H2,(H,21,22);7,9-13,23H,1-6H2,(H,21,22);4-5,9-10,12-13,22H,2-3,6-8,11H2,1H3,(H,20,21);6,8-12,22H,1-5H2,(H,20,21);6-11,20H,2-5H2,1H3,(H,18,19).

What are the key properties of 13-[3-(butylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-methoxycyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-morpholin-4-ylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]acetonitrile;3-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]propanenitrile?

13-[3-(butylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-methoxycyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-morpholin-4-ylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]acetonitrile;3-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]propanenitrile has a molecular weight of 1654.00 g/mol, XLogP of 13.96, 15 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[3-(butylsulfonylmethyl)cyclobutyl]-11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-methoxycyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;11-hydroxy-13-(4-morpholin-4-ylcyclohexyl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;2-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]acetonitrile;3-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]propanenitrile is sourced from PubChem (CID 167691188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).