(2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene

C24H21BrClN — CID 98393815

About (2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene

(2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (PubChem CID 98393815) has the molecular formula C24H21BrClN and a molecular weight of 438.80 g/mol. Its IUPAC name is (2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene.

Molecular Properties

• Compound Name: (2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
• PubChem CID: 98393815
• Molecular Formula: C24H21BrClN
• Molecular Weight: 438.80 g/mol
• Exact Mass: 437.05
• IUPAC Name: (2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
• SMILES: Clc1ccc([C@@H]2[C@@H]3CC=C[C@@H]3c3cc(Br)cc4c3N2C[C@@H]2CC=C[C@H]42)cc1
• InChI: InChI=1S/C24H21BrClN/c25-16-11-21-18-4-1-3-15(18)13-27-23(14-7-9-17(26)10-8-14)20-6-2-5-19(20)22(12-16)24(21)27/h1-2,4-5,7-12,15,18-20,23H,3,6,13H2/t15-,18-,19-,20+,23+/m0/s1
• InChIKey: ATXKHFUYBJMLAL-REJRFELZSA-N
• XLogP: 7.00
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.80
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?

The IUPAC name of (2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (CID 98393815) is (2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene.

What is the SMILES notation for (2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?

The canonical SMILES for (2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is Clc1ccc([C@@H]2[C@@H]3CC=C[C@@H]3c3cc(Br)cc4c3N2C[C@@H]2CC=C[C@H]42)cc1.

What is the InChIKey of (2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?

The InChIKey is ATXKHFUYBJMLAL-REJRFELZSA-N. The full InChI is InChI=1S/C24H21BrClN/c25-16-11-21-18-4-1-3-15(18)13-27-23(14-7-9-17(26)10-8-14)20-6-2-5-19(20)22(12-16)24(21)27/h1-2,4-5,7-12,15,18-20,23H,3,6,13H2/t15-,18-,19-,20+,23+/m0/s1.

What are the key properties of (2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?

(2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene has a molecular weight of 438.80 g/mol, XLogP of 7.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,7S,13S,17R)-10-bromo-2-(4-chlorophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is sourced from PubChem (CID 98393815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).