[4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone

C27H24ClN3O3 — CID 4969065

IUPAC[4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone
SMILESO=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1c(-c2ccc(Cl)cc2)cc2ccccn12
InChIInChI=1S/C27H24ClN3O3/c28-21-11-8-19(9-12-21)23-18-22-7-3-6-16-30(22)26(23)27(32)20-10-13-24(25(17-20)31(33)34)29-14-4-1-2-5-15-29/h3,6-13,16-18H,1-2,4-5,14-15H2
InChIKeyIZVLRBOWGKIPJJ-UHFFFAOYSA-N
MW473.96 g/mol
LogP6.78
Rot. Bonds5

About [4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone

[4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone (PubChem CID 4969065) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is [4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone
PubChem CID4969065
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name[4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone
SMILESO=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1c(-c2ccc(Cl)cc2)cc2ccccn12
InChIInChI=1S/C27H24ClN3O3/c28-21-11-8-19(9-12-21)23-18-22-7-3-6-16-30(22)26(23)27(32)20-10-13-24(25(17-20)31(33)34)29-14-4-1-2-5-15-29/h3,6-13,16-18H,1-2,4-5,14-15H2
InChIKeyIZVLRBOWGKIPJJ-UHFFFAOYSA-N
XLogP6.78
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
(4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone
CID 34063994
(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 2926520
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 54858282
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
3-nitro-4-pyrrolidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 27161868
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 50882389

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone?
The IUPAC name of [4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone (CID 4969065) is [4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone.
What is the SMILES notation for [4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone?
The canonical SMILES for [4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone is O=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1c(-c2ccc(Cl)cc2)cc2ccccn12.
What is the InChIKey of [4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone?
The InChIKey is IZVLRBOWGKIPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c28-21-11-8-19(9-12-21)23-18-22-7-3-6-16-30(22)26(23)27(32)20-10-13-24(25(17-20)31(33)34)29-14-4-1-2-5-15-29/h3,6-13,16-18H,1-2,4-5,14-15H2.
What are the key properties of [4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone?
[4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone has a molecular weight of 473.96 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone is sourced from PubChem (CID 4969065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).