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

C24H21BrN2O2 — CID 40879855

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

(2S,3R,7S,13S,17S)-10-bromo-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (PubChem CID 40879855) has the molecular formula C24H21BrN2O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is (2S,3R,7S,13S,17S)-10-bromo-2-(4-nitrophenyl)-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,17S)-10-bromo-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
• PubChem CID: 40879855
• Molecular Formula: C24H21BrN2O2
• Molecular Weight: 449.35 g/mol
• Exact Mass: 448.08
• IUPAC Name: (2S,3R,7S,13S,17S)-10-bromo-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene
• SMILES: O=[N+]([O-])c1ccc([C@@H]2[C@@H]3CC=C[C@@H]3c3cc(Br)cc4c3N2C[C@H]2CC=C[C@H]42)cc1
• InChI: InChI=1S/C24H21BrN2O2/c25-16-11-21-18-4-1-3-15(18)13-26-23(14-7-9-17(10-8-14)27(28)29)20-6-2-5-19(20)22(12-16)24(21)26/h1-2,4-5,7-12,15,18-20,23H,3,6,13H2/t15-,18+,19+,20-,23-/m1/s1
• InChIKey: VUGPWWVPSRHYQI-MSBWEVJISA-N
• XLogP: 6.25
• TPSA: 46.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.35
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,7S,13S,17S)-10-bromo-2-(4-nitrophenyl)-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,17S)-10-bromo-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene (CID 40879855) is (2S,3R,7S,13S,17S)-10-bromo-2-(4-nitrophenyl)-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,17S)-10-bromo-2-(4-nitrophenyl)-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,17S)-10-bromo-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is O=[N+]([O-])c1ccc([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,17S)-10-bromo-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene?

The InChIKey is VUGPWWVPSRHYQI-MSBWEVJISA-N. The full InChI is InChI=1S/C24H21BrN2O2/c25-16-11-21-18-4-1-3-15(18)13-26-23(14-7-9-17(10-8-14)27(28)29)20-6-2-5-19(20)22(12-16)24(21)26/h1-2,4-5,7-12,15,18-20,23H,3,6,13H2/t15-,18+,19+,20-,23-/m1/s1.

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

(2S,3R,7S,13S,17S)-10-bromo-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene has a molecular weight of 449.35 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,7S,13S,17S)-10-bromo-2-(4-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene is sourced from PubChem (CID 40879855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).