22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,11-dimethyl-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one

C35H39F2N7O2 — CID 164772885

About 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,11-dimethyl-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one

22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,11-dimethyl-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one (PubChem CID 164772885) has the molecular formula C35H39F2N7O2 and a molecular weight of 627.74 g/mol. Its IUPAC name is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,11-dimethyl-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one.

Molecular Properties

• Compound Name: 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,11-dimethyl-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one
• PubChem CID: 164772885
• Molecular Formula: C35H39F2N7O2
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.31
• IUPAC Name: 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,11-dimethyl-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N(C)CCN(C)c2cccc(C(C)C)c2-3)C[C@H]1C
• InChI: InChI=1S/C35H39F2N7O2/c1-8-29(45)42-18-22(5)43(19-21(42)4)33-24-17-26(37)31-30-25(36)12-10-13-27(30)40(6)15-16-41(7)28-14-9-11-23(20(2)3)32(28)44(34(24)38-31)35(46)39-33/h8-14,17,20-22H,1,15-16,18-19H2,2-7H3/t21-,22+/m1/s1
• InChIKey: DHOWIWAHHLQGDN-YADHBBJMSA-N
• XLogP: 5.35
• TPSA: 77.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,11-dimethyl-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one?

The IUPAC name of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,11-dimethyl-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one (CID 164772885) is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,11-dimethyl-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one.

What is the SMILES notation for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,11-dimethyl-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one?

The canonical SMILES for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,11-dimethyl-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N(C)CCN(C)c2cccc(C(C)C)c2-3)C[C@H]1C.

What is the InChIKey of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,11-dimethyl-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one?

The InChIKey is DHOWIWAHHLQGDN-YADHBBJMSA-N. The full InChI is InChI=1S/C35H39F2N7O2/c1-8-29(45)42-18-22(5)43(19-21(42)4)33-24-17-26(37)31-30-25(36)12-10-13-27(30)40(6)15-16-41(7)28-14-9-11-23(20(2)3)32(28)44(34(24)38-31)35(46)39-33/h8-14,17,20-22H,1,15-16,18-19H2,2-7H3/t21-,22+/m1/s1.

What are the key properties of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,11-dimethyl-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one?

22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,11-dimethyl-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one has a molecular weight of 627.74 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-8,11-dimethyl-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one is sourced from PubChem (CID 164772885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).