(9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C23H15ClFN5O — CID 136800968

About (9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 136800968) has the molecular formula C23H15ClFN5O and a molecular weight of 431.86 g/mol. Its IUPAC name is (9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

• Compound Name: (9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• PubChem CID: 136800968
• Molecular Formula: C23H15ClFN5O
• Molecular Weight: 431.86 g/mol
• Exact Mass: 431.09
• IUPAC Name: (9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: Fc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)n2ncnc2N3)c1
• InChI: InChI=1S/C23H15ClFN5O/c24-15-6-7-18-17(10-15)20-19(22(31-18)13-3-1-5-16(25)9-13)21(14-4-2-8-26-11-14)30-23(29-20)27-12-28-30/h1-12,21-22H,(H,27,28,29)/t21-,22-/m0/s1
• InChIKey: OOAADACSUPZIMW-VXKWHMMOSA-N
• XLogP: 5.03
• TPSA: 64.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.86
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The IUPAC name of (9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136800968) is (9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

What is the SMILES notation for (9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The canonical SMILES for (9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Fc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)n2ncnc2N3)c1.

What is the InChIKey of (9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The InChIKey is OOAADACSUPZIMW-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H15ClFN5O/c24-15-6-7-18-17(10-15)20-19(22(31-18)13-3-1-5-16(25)9-13)21(14-4-2-8-26-11-14)30-23(29-20)27-12-28-30/h1-12,21-22H,(H,27,28,29)/t21-,22-/m0/s1.

What are the key properties of (9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

(9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 431.86 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 136800968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).