(9S,11S)-4-chloro-9-(3-chlorophenyl)-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

C23H15Cl2N5O — CID 2026074

About (9S,11S)-4-chloro-9-(3-chlorophenyl)-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-chlorophenyl)-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 2026074) has the molecular formula C23H15Cl2N5O and a molecular weight of 448.31 g/mol. Its IUPAC name is (9S,11S)-4-chloro-9-(3-chlorophenyl)-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-chlorophenyl)-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: 2026074
• Molecular Formula: C23H15Cl2N5O
• Molecular Weight: 448.31 g/mol
• Exact Mass: 447.07
• IUPAC Name: (9S,11S)-4-chloro-9-(3-chlorophenyl)-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: Clc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)n2ncnc2N3)c1
• InChI: InChI=1S/C23H15Cl2N5O/c24-15-5-1-3-13(9-15)22-19-20(17-10-16(25)6-7-18(17)31-22)29-23-27-12-28-30(23)21(19)14-4-2-8-26-11-14/h1-12,21-22H,(H,27,28,29)/t21-,22-/m0/s1
• InChIKey: CZBDGCAQGMLOPG-VXKWHMMOSA-N
• XLogP: 5.54
• 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	448.31
LogP ≤ 5	5.54
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-chlorophenyl)-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-chlorophenyl)-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 2026074) is (9S,11S)-4-chloro-9-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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 Clc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)n2ncnc2N3)c1.

What is the InChIKey of (9S,11S)-4-chloro-9-(3-chlorophenyl)-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 CZBDGCAQGMLOPG-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H15Cl2N5O/c24-15-5-1-3-13(9-15)22-19-20(17-10-16(25)6-7-18(17)31-22)29-23-27-12-28-30(23)21(19)14-4-2-8-26-11-14/h1-12,21-22H,(H,27,28,29)/t21-,22-/m0/s1.

What are the key properties of (9S,11S)-4-chloro-9-(3-chlorophenyl)-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-chlorophenyl)-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 448.31 g/mol, XLogP of 5.54, 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-chlorophenyl)-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 2026074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).