20-chloro-17-fluoro-3-propan-2-yl-23-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione

C32H29ClFN7O3S — CID 164773289

About 20-chloro-17-fluoro-3-propan-2-yl-23-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione

20-chloro-17-fluoro-3-propan-2-yl-23-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione (PubChem CID 164773289) has the molecular formula C32H29ClFN7O3S and a molecular weight of 646.15 g/mol. Its IUPAC name is 20-chloro-17-fluoro-3-propan-2-yl-23-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione.

Molecular Properties

• Compound Name: 20-chloro-17-fluoro-3-propan-2-yl-23-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione
• PubChem CID: 164773289
• Molecular Formula: C32H29ClFN7O3S
• Molecular Weight: 646.15 g/mol
• Exact Mass: 645.17
• IUPAC Name: 20-chloro-17-fluoro-3-propan-2-yl-23-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2NC(=O)CCSc2ccnc(C(C)C)c2-3)[C@H]2C[C@H]21
• InChI: InChI=1S/C32H29ClFN7O3S/c1-4-25(43)39-11-12-40(22-15-21(22)39)30-17-14-18(33)28-26-19(34)6-5-7-20(26)36-24(42)9-13-45-23-8-10-35-27(16(2)3)29(23)41(31(17)37-28)32(44)38-30/h4-8,10,14,16,21-22H,1,9,11-13,15H2,2-3H3,(H,36,42)/t21-,22+/m1/s1
• InChIKey: PJWQMVQNGNCVOW-YADHBBJMSA-N
• XLogP: 5.17
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.15
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-chloro-17-fluoro-3-propan-2-yl-23-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione?

The IUPAC name of 20-chloro-17-fluoro-3-propan-2-yl-23-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione (CID 164773289) is 20-chloro-17-fluoro-3-propan-2-yl-23-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione.

What is the SMILES notation for 20-chloro-17-fluoro-3-propan-2-yl-23-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione?

The canonical SMILES for 20-chloro-17-fluoro-3-propan-2-yl-23-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione is C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2NC(=O)CCSc2ccnc(C(C)C)c2-3)[C@H]2C[C@H]21.

What is the InChIKey of 20-chloro-17-fluoro-3-propan-2-yl-23-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione?

The InChIKey is PJWQMVQNGNCVOW-YADHBBJMSA-N. The full InChI is InChI=1S/C32H29ClFN7O3S/c1-4-25(43)39-11-12-40(22-15-21(22)39)30-17-14-18(33)28-26-19(34)6-5-7-20(26)36-24(42)9-13-45-23-8-10-35-27(16(2)3)29(23)41(31(17)37-28)32(44)38-30/h4-8,10,14,16,21-22H,1,9,11-13,15H2,2-3H3,(H,36,42)/t21-,22+/m1/s1.

What are the key properties of 20-chloro-17-fluoro-3-propan-2-yl-23-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione?

20-chloro-17-fluoro-3-propan-2-yl-23-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione has a molecular weight of 646.15 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 20-chloro-17-fluoro-3-propan-2-yl-23-[(1S,6R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaene-11,25-dione is sourced from PubChem (CID 164773289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).