(9S,11R)-9-(4-bromophenyl)-4-chloro-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

C23H15BrClN5O — CID 2016475

About (9S,11R)-9-(4-bromophenyl)-4-chloro-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,11R)-9-(4-bromophenyl)-4-chloro-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 2016475) has the molecular formula C23H15BrClN5O and a molecular weight of 492.76 g/mol. Its IUPAC name is (9S,11R)-9-(4-bromophenyl)-4-chloro-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,11R)-9-(4-bromophenyl)-4-chloro-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: 2016475
• Molecular Formula: C23H15BrClN5O
• Molecular Weight: 492.76 g/mol
• Exact Mass: 491.01
• IUPAC Name: (9S,11R)-9-(4-bromophenyl)-4-chloro-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: Clc1ccc2c(c1)C1=C([C@H](c3ccc(Br)cc3)O2)[C@@H](c2cccnc2)n2ncnc2N1
• InChI: InChI=1S/C23H15BrClN5O/c24-15-5-3-13(4-6-15)22-19-20(17-10-16(25)7-8-18(17)31-22)29-23-27-12-28-30(23)21(19)14-2-1-9-26-11-14/h1-12,21-22H,(H,27,28,29)/t21-,22+/m1/s1
• InChIKey: TXBAADZXSFIHQJ-YADHBBJMSA-N
• XLogP: 5.65
• 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	492.76
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-9-(4-bromophenyl)-4-chloro-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,11R)-9-(4-bromophenyl)-4-chloro-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 2016475) is (9S,11R)-9-(4-bromophenyl)-4-chloro-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,11R)-9-(4-bromophenyl)-4-chloro-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,11R)-9-(4-bromophenyl)-4-chloro-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 Clc1ccc2c(c1)C1=C([C@H](c3ccc(Br)cc3)O2)[C@@H](c2cccnc2)n2ncnc2N1.

What is the InChIKey of (9S,11R)-9-(4-bromophenyl)-4-chloro-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 TXBAADZXSFIHQJ-YADHBBJMSA-N. The full InChI is InChI=1S/C23H15BrClN5O/c24-15-5-3-13(4-6-15)22-19-20(17-10-16(25)7-8-18(17)31-22)29-23-27-12-28-30(23)21(19)14-2-1-9-26-11-14/h1-12,21-22H,(H,27,28,29)/t21-,22+/m1/s1.

What are the key properties of (9S,11R)-9-(4-bromophenyl)-4-chloro-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,11R)-9-(4-bromophenyl)-4-chloro-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 492.76 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11R)-9-(4-bromophenyl)-4-chloro-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 2016475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).