16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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

C34H37F2N7O2 — CID 164773393

About 16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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

16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 164773393) has the molecular formula C34H37F2N7O2 and a molecular weight of 613.71 g/mol. Its IUPAC name is 16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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: 16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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: 164773393
• Molecular Formula: C34H37F2N7O2
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.30
• IUPAC Name: 16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N(C)CCN(C)c2cccc(C(C)C)c2-3)[C@@H](C)C1
• InChI: InChI=1S/C34H37F2N7O2/c1-7-28(44)41-16-17-42(21(4)19-41)32-23-18-25(36)30-29-24(35)11-9-12-26(29)39(5)14-15-40(6)27-13-8-10-22(20(2)3)31(27)43(33(23)37-30)34(45)38-32/h7-13,18,20-21H,1,14-17,19H2,2-6H3/t21-/m0/s1
• InChIKey: YQBHRSKYIFGSPE-NRFANRHFSA-N
• XLogP: 4.96
• TPSA: 77.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	4.96
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 16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 164773393) is 16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N(C)CCN(C)c2cccc(C(C)C)c2-3)[C@@H](C)C1.

What is the InChIKey of 16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 YQBHRSKYIFGSPE-NRFANRHFSA-N. The full InChI is InChI=1S/C34H37F2N7O2/c1-7-28(44)41-16-17-42(21(4)19-41)32-23-18-25(36)30-29-24(35)11-9-12-26(29)39(5)14-15-40(6)27-13-8-10-22(20(2)3)31(27)43(33(23)37-30)34(45)38-32/h7-13,18,20-21H,1,14-17,19H2,2-6H3/t21-/m0/s1.

What are the key properties of 16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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?

16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 613.71 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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 164773393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).