19-chloro-16-fluoro-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;19-chloro-16-fluoro-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;19-chloro-16-fluoro-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

C93H89Cl3F3N21O6S3 — CID 164976255

About 19-chloro-16-fluoro-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;19-chloro-16-fluoro-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;19-chloro-16-fluoro-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

19-chloro-16-fluoro-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;19-chloro-16-fluoro-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;19-chloro-16-fluoro-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 164976255) has the molecular formula C93H89Cl3F3N21O6S3 and a molecular weight of 1856.43 g/mol. Its IUPAC name is 19-chloro-16-fluoro-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;19-chloro-16-fluoro-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;19-chloro-16-fluoro-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 Name: 19-chloro-16-fluoro-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;19-chloro-16-fluoro-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;19-chloro-16-fluoro-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: 164976255
• Molecular Formula: C93H89Cl3F3N21O6S3
• Molecular Weight: 1856.43 g/mol
• Exact Mass: 1853.55
• IUPAC Name: 19-chloro-16-fluoro-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;19-chloro-16-fluoro-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;19-chloro-16-fluoro-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
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2NCCSc2ccnc(C(C)C)c2-3)[C@@H]2C[C@@H]21.C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2NCCSc2ccnc(C(C)C)c2-3)[C@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2NCCSc2ccnc(C(C)C)c2-3)[C@H]2C[C@H]21
• InChI: InChI=1S/2C31H29ClFN7O2S.C31H31ClFN7O2S/c2*1-4-24(41)38-11-12-39(22-15-21(22)38)29-17-14-18(32)27-25-19(33)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)29-19-15-20(32)27-25-21(33)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/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/t2*21-,22+;18-/m101/s1
• InChIKey: DVAWKOVEFPHHMC-UZYOLTJYSA-N
• XLogP: 16.00
• TPSA: 288.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 9
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.43
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-chloro-16-fluoro-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;19-chloro-16-fluoro-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;19-chloro-16-fluoro-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 19-chloro-16-fluoro-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;19-chloro-16-fluoro-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;19-chloro-16-fluoro-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 164976255) is 19-chloro-16-fluoro-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;19-chloro-16-fluoro-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;19-chloro-16-fluoro-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 19-chloro-16-fluoro-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;19-chloro-16-fluoro-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;19-chloro-16-fluoro-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 19-chloro-16-fluoro-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;19-chloro-16-fluoro-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;19-chloro-16-fluoro-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)cccc2NCCSc2ccnc(C(C)C)c2-3)[C@@H]2C[C@@H]21.C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2NCCSc2ccnc(C(C)C)c2-3)[C@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2NCCSc2ccnc(C(C)C)c2-3)[C@H]2C[C@H]21.

What is the InChIKey of 19-chloro-16-fluoro-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;19-chloro-16-fluoro-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;19-chloro-16-fluoro-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 DVAWKOVEFPHHMC-UZYOLTJYSA-N. The full InChI is InChI=1S/2C31H29ClFN7O2S.C31H31ClFN7O2S/c2*1-4-24(41)38-11-12-39(22-15-21(22)38)29-17-14-18(32)27-25-19(33)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)29-19-15-20(32)27-25-21(33)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/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/t2*21-,22+;18-/m101/s1.

What are the key properties of 19-chloro-16-fluoro-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;19-chloro-16-fluoro-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;19-chloro-16-fluoro-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?

19-chloro-16-fluoro-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;19-chloro-16-fluoro-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;19-chloro-16-fluoro-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 1856.43 g/mol, XLogP of 16.00, 9 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 19-chloro-16-fluoro-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;19-chloro-16-fluoro-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;19-chloro-16-fluoro-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 164976255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).