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

C25H18BrClN4O — CID 136785517

About (9S,11R)-9-(3-bromophenyl)-4-chloro-11-(4-methylphenyl)-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-(3-bromophenyl)-4-chloro-11-(4-methylphenyl)-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 136785517) has the molecular formula C25H18BrClN4O and a molecular weight of 505.80 g/mol. Its IUPAC name is (9S,11R)-9-(3-bromophenyl)-4-chloro-11-(4-methylphenyl)-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-(3-bromophenyl)-4-chloro-11-(4-methylphenyl)-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: 136785517
• Molecular Formula: C25H18BrClN4O
• Molecular Weight: 505.80 g/mol
• Exact Mass: 504.04
• IUPAC Name: (9S,11R)-9-(3-bromophenyl)-4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: Cc1ccc([C@@H]2C3=C(Nc4ncnn42)c2cc(Cl)ccc2O[C@H]3c2cccc(Br)c2)cc1
• InChI: InChI=1S/C25H18BrClN4O/c1-14-5-7-15(8-6-14)23-21-22(30-25-28-13-29-31(23)25)19-12-18(27)9-10-20(19)32-24(21)16-3-2-4-17(26)11-16/h2-13,23-24H,1H3,(H,28,29,30)/t23-,24+/m1/s1
• InChIKey: NTYWGERTKQAINY-RPWUZVMVSA-N
• XLogP: 6.56
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.80
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-9-(3-bromophenyl)-4-chloro-11-(4-methylphenyl)-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-(3-bromophenyl)-4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136785517) is (9S,11R)-9-(3-bromophenyl)-4-chloro-11-(4-methylphenyl)-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-(3-bromophenyl)-4-chloro-11-(4-methylphenyl)-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-(3-bromophenyl)-4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Cc1ccc([C@@H]2C3=C(Nc4ncnn42)c2cc(Cl)ccc2O[C@H]3c2cccc(Br)c2)cc1.

What is the InChIKey of (9S,11R)-9-(3-bromophenyl)-4-chloro-11-(4-methylphenyl)-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 NTYWGERTKQAINY-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H18BrClN4O/c1-14-5-7-15(8-6-14)23-21-22(30-25-28-13-29-31(23)25)19-12-18(27)9-10-20(19)32-24(21)16-3-2-4-17(26)11-16/h2-13,23-24H,1H3,(H,28,29,30)/t23-,24+/m1/s1.

What are the key properties of (9S,11R)-9-(3-bromophenyl)-4-chloro-11-(4-methylphenyl)-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-(3-bromophenyl)-4-chloro-11-(4-methylphenyl)-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 505.80 g/mol, XLogP of 6.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11R)-9-(3-bromophenyl)-4-chloro-11-(4-methylphenyl)-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 136785517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).