(8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one

C32H51F2N7O2 — CID 165043824

About (8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one

(8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one (PubChem CID 165043824) has the molecular formula C32H51F2N7O2 and a molecular weight of 603.80 g/mol. Its IUPAC name is (8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one.

Molecular Properties

• Compound Name: (8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one
• PubChem CID: 165043824
• Molecular Formula: C32H51F2N7O2
• Molecular Weight: 603.80 g/mol
• Exact Mass: 603.41
• IUPAC Name: (8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one
• SMILES: C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NC/C=C\C2CCNC(C(C)C)C23)[C@@H](C)C1
• InChI: InChI=1S/C32H51F2N7O2/c1-5-25(42)39-14-15-40(19(4)17-39)30-21-16-23(34)28-26-22(33)9-6-10-24(26)35-12-7-8-20-11-13-36-27(18(2)3)29(20)41(31(21)37-28)32(43)38-30/h5,7-8,18-24,26-31,35-37H,1,6,9-17H2,2-4H3,(H,38,43)/b8-7-/t19-,20?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?/m0/s1
• InChIKey: AWKHDOGJVMXHOF-AHVXNUBUSA-N
• XLogP: 2.37
• TPSA: 91.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.80
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one?

The IUPAC name of (8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one (CID 165043824) is (8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one.

What is the SMILES notation for (8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one?

The canonical SMILES for (8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NC/C=C\C2CCNC(C(C)C)C23)[C@@H](C)C1.

What is the InChIKey of (8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one?

The InChIKey is AWKHDOGJVMXHOF-AHVXNUBUSA-N. The full InChI is InChI=1S/C32H51F2N7O2/c1-5-25(42)39-14-15-40(19(4)17-39)30-21-16-23(34)28-26-22(33)9-6-10-24(26)35-12-7-8-20-11-13-36-27(18(2)3)29(20)41(31(21)37-28)32(43)38-30/h5,7-8,18-24,26-31,35-37H,1,6,9-17H2,2-4H3,(H,38,43)/b8-7-/t19-,20?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?/m0/s1.

What are the key properties of (8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one?

(8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one has a molecular weight of 603.80 g/mol, XLogP of 2.37, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8Z)-16,19-difluoro-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacos-8-en-24-one is sourced from PubChem (CID 165043824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).