4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2-one

C21H21N3O3 — CID 2878744

IUPAC4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2-one
SMILESO=c1c([N+](=O)[O-])c(N2CCCCCC2)c2ccccc2n1-c1ccccc1
InChIInChI=1S/C21H21N3O3/c25-21-20(24(26)27)19(22-14-8-1-2-9-15-22)17-12-6-7-13-18(17)23(21)16-10-4-3-5-11-16/h3-7,10-13H,1-2,8-9,14-15H2
InChIKeyCYLKPZFCMSJSCH-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.28
Rot. Bonds3

About 4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2-one

4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2-one (PubChem CID 2878744) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2-one.

Molecular Properties

Compound Name4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2-one
PubChem CID2878744
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2-one
SMILESO=c1c([N+](=O)[O-])c(N2CCCCCC2)c2ccccc2n1-c1ccccc1
InChIInChI=1S/C21H21N3O3/c25-21-20(24(26)27)19(22-14-8-1-2-9-15-22)17-12-6-7-13-18(17)23(21)16-10-4-3-5-11-16/h3-7,10-13H,1-2,8-9,14-15H2
InChIKeyCYLKPZFCMSJSCH-UHFFFAOYSA-N
XLogP4.28
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2-one?
The IUPAC name of 4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2-one (CID 2878744) is 4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2-one.
What is the SMILES notation for 4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2-one?
The canonical SMILES for 4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2-one is O=c1c([N+](=O)[O-])c(N2CCCCCC2)c2ccccc2n1-c1ccccc1.
What is the InChIKey of 4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2-one?
The InChIKey is CYLKPZFCMSJSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-21-20(24(26)27)19(22-14-8-1-2-9-15-22)17-12-6-7-13-18(17)23(21)16-10-4-3-5-11-16/h3-7,10-13H,1-2,8-9,14-15H2.
What are the key properties of 4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2-one?
4-(azepan-1-yl)-3-nitro-1-phenylquinolin-2-one has a molecular weight of 363.42 g/mol, XLogP of 4.28, 3 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-nitro-1-phenylquinolin-2-one is sourced from PubChem (CID 2878744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).