5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-ethynyl-3-fluoroquinolin-7-ol

C31H27F5N6O3 — CID 176974655

About 5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-ethynyl-3-fluoroquinolin-7-ol

5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-ethynyl-3-fluoroquinolin-7-ol (PubChem CID 176974655) has the molecular formula C31H27F5N6O3 and a molecular weight of 626.59 g/mol. Its IUPAC name is 5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-ethynyl-3-fluoroquinolin-7-ol.

Molecular Properties

• Compound Name: 5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-ethynyl-3-fluoroquinolin-7-ol
• PubChem CID: 176974655
• Molecular Formula: C31H27F5N6O3
• Molecular Weight: 626.59 g/mol
• Exact Mass: 626.21
• IUPAC Name: 5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-ethynyl-3-fluoroquinolin-7-ol
• SMILES: C#Cc1c(F)cnc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(CC(F)F)[C@@H](C)CO4)c12
• InChI: InChI=1S/C31H27F5N6O3/c1-3-18-20(33)10-37-21-8-17(43)7-19(23(18)21)26-25(36)27-24-28(42(12-22(34)35)15(2)13-44-29(24)38-26)40-30(39-27)45-14-31-5-4-6-41(31)11-16(32)9-31/h1,7-8,10,15-16,22,43H,4-6,9,11-14H2,2H3/t15-,16+,31-/m0/s1
• InChIKey: CONVSWHZBIPVNC-RYRZJZHYSA-N
• XLogP: 5.01
• TPSA: 96.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-ethynyl-3-fluoroquinolin-7-ol?

The IUPAC name of 5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-ethynyl-3-fluoroquinolin-7-ol (CID 176974655) is 5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-ethynyl-3-fluoroquinolin-7-ol.

What is the SMILES notation for 5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-ethynyl-3-fluoroquinolin-7-ol?

The canonical SMILES for 5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-ethynyl-3-fluoroquinolin-7-ol is C#Cc1c(F)cnc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(CC(F)F)[C@@H](C)CO4)c12.

What is the InChIKey of 5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-ethynyl-3-fluoroquinolin-7-ol?

The InChIKey is CONVSWHZBIPVNC-RYRZJZHYSA-N. The full InChI is InChI=1S/C31H27F5N6O3/c1-3-18-20(33)10-37-21-8-17(43)7-19(23(18)21)26-25(36)27-24-28(42(12-22(34)35)15(2)13-44-29(24)38-26)40-30(39-27)45-14-31-5-4-6-41(31)11-16(32)9-31/h1,7-8,10,15-16,22,43H,4-6,9,11-14H2,2H3/t15-,16+,31-/m0/s1.

What are the key properties of 5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-ethynyl-3-fluoroquinolin-7-ol?

5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-ethynyl-3-fluoroquinolin-7-ol has a molecular weight of 626.59 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(12S)-13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-12-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-ethynyl-3-fluoroquinolin-7-ol is sourced from PubChem (CID 176974655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).