18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one

C123H116ClF7N28O9S3 — CID 164989233

IUPAC18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2NC(=O)Cc2ccnc(C(C)C)c2-3)CC1.C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NCCSc2ccnc(C(C)C)c2-3)[C@@H]2C[C@@H]21.C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NCCSc2ccnc(C(C)C)c2-3)[C@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NCCSc2ccnc(C(C)C)c2-3)[C@H]2C[C@H]21
InChIInChI=1S/2C31H29F2N7O2S.C31H31F2N7O2S.C30H27ClFN7O3/c2*1-4-24(41)38-11-12-39(22-15-21(22)38)29-17-14-19(33)27-25-18(32)6-5-7-20(25)34-10-13-43-23-8-9-35-26(16(2)3)28(23)40(30(17)36-27)31(42)37-29;1-5-24(41)38-12-13-39(18(4)16-38)29-19-15-21(33)27-25-20(32)7-6-8-22(25)34-11-14-43-23-9-10-35-26(17(2)3)28(23)40(30(19)36-27)31(42)37-29;1-4-23(41)37-10-12-38(13-11-37)28-18-15-19(31)26-24-20(32)6-5-7-21(24)34-22(40)14-17-8-9-33-25(16(2)3)27(17)39(29(18)35-26)30(42)36-28/h2*4-9,14,16,21-22,34H,1,10-13,15H2,2-3H3;5-10,15,17-18,34H,1,11-14,16H2,2-4H3;4-9,15-16H,1,10-14H2,2-3H3,(H,34,40)/t2*21-,22+;18-;/m101./s1
InChIKeyGPQMJDZETDNGGP-KDBYHSSQSA-N
MW2395.11 g/mol
LogP18.55
Rot. Bonds12

About 18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one

18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one (PubChem CID 164989233) has the molecular formula C123H116ClF7N28O9S3 and a molecular weight of 2395.11 g/mol. Its IUPAC name is 18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one.

Molecular Properties

Compound Name18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
PubChem CID164989233
Molecular FormulaC123H116ClF7N28O9S3
Molecular Weight2395.11 g/mol
Exact Mass2392.82
IUPAC Name18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2NC(=O)Cc2ccnc(C(C)C)c2-3)CC1.C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NCCSc2ccnc(C(C)C)c2-3)[C@@H]2C[C@@H]21.C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NCCSc2ccnc(C(C)C)c2-3)[C@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NCCSc2ccnc(C(C)C)c2-3)[C@H]2C[C@H]21
InChIInChI=1S/2C31H29F2N7O2S.C31H31F2N7O2S.C30H27ClFN7O3/c2*1-4-24(41)38-11-12-39(22-15-21(22)38)29-17-14-19(33)27-25-18(32)6-5-7-20(25)34-10-13-43-23-8-9-35-26(16(2)3)28(23)40(30(17)36-27)31(42)37-29;1-5-24(41)38-12-13-39(18(4)16-38)29-19-15-21(33)27-25-20(32)7-6-8-22(25)34-11-14-43-23-9-10-35-26(17(2)3)28(23)40(30(19)36-27)31(42)37-29;1-4-23(41)37-10-12-38(13-11-37)28-18-15-19(31)26-24-20(32)6-5-7-21(24)34-22(40)14-17-8-9-33-25(16(2)3)27(17)39(29(18)35-26)30(42)36-28/h2*4-9,14,16,21-22,34H,1,10-13,15H2,2-3H3;5-10,15,17-18,34H,1,11-14,16H2,2-4H3;4-9,15-16H,1,10-14H2,2-3H3,(H,34,40)/t2*21-,22+;18-;/m101./s1
InChIKeyGPQMJDZETDNGGP-KDBYHSSQSA-N
XLogP18.55
TPSA402.07 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds12
Heavy Atoms171
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002395.11
LogP ≤ 518.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one?
The IUPAC name of 18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one (CID 164989233) is 18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one.
What is the SMILES notation for 18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one?
The canonical SMILES for 18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2NC(=O)Cc2ccnc(C(C)C)c2-3)CC1.C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NCCSc2ccnc(C(C)C)c2-3)[C@@H]2C[C@@H]21.C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NCCSc2ccnc(C(C)C)c2-3)[C@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2NCCSc2ccnc(C(C)C)c2-3)[C@H]2C[C@H]21.
What is the InChIKey of 18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one?
The InChIKey is GPQMJDZETDNGGP-KDBYHSSQSA-N. The full InChI is InChI=1S/2C31H29F2N7O2S.C31H31F2N7O2S.C30H27ClFN7O3/c2*1-4-24(41)38-11-12-39(22-15-21(22)38)29-17-14-19(33)27-25-18(32)6-5-7-20(25)34-10-13-43-23-8-9-35-26(16(2)3)28(23)40(30(17)36-27)31(42)37-29;1-5-24(41)38-12-13-39(18(4)16-38)29-19-15-21(33)27-25-20(32)7-6-8-22(25)34-11-14-43-23-9-10-35-26(17(2)3)28(23)40(30(19)36-27)31(42)37-29;1-4-23(41)37-10-12-38(13-11-37)28-18-15-19(31)26-24-20(32)6-5-7-21(24)34-22(40)14-17-8-9-33-25(16(2)3)27(17)39(29(18)35-26)30(42)36-28/h2*4-9,14,16,21-22,34H,1,10-13,15H2,2-3H3;5-10,15,17-18,34H,1,11-14,16H2,2-4H3;4-9,15-16H,1,10-14H2,2-3H3,(H,34,40)/t2*21-,22+;18-;/m101./s1.
What are the key properties of 18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one?
18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one has a molecular weight of 2395.11 g/mol, XLogP of 18.55, 12 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 18-chloro-15-fluoro-3-propan-2-yl-21-(4-prop-2-enoylpiperazin-1-yl)-1,4,10,22,25-pentazapentacyclo[15.6.2.02,7.011,16.020,24]pentacosa-2(7),3,5,11(16),12,14,17,19,21,24-decaene-9,23-dione;16,19-difluoro-22-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1R,6S)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one;16,19-difluoro-3-propan-2-yl-22-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12(17),13,15,18,20,22,25-decaen-24-one is sourced from PubChem (CID 164989233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).