4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one

C21H22N4O5 — CID 110831780

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C(CN1C(=O)C(c2ccccc2)Oc2ccc([N+](=O)[O-])nc21)N1CCCCCC1
InChIInChI=1S/C21H22N4O5/c26-18(23-12-6-1-2-7-13-23)14-24-20-16(10-11-17(22-20)25(28)29)30-19(21(24)27)15-8-4-3-5-9-15/h3-5,8-11,19H,1-2,6-7,12-14H2
InChIKeyQOLQNKNGRYVAQU-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.86
Rot. Bonds4

About 4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one

4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 110831780) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one
PubChem CID110831780
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one
SMILESO=C(CN1C(=O)C(c2ccccc2)Oc2ccc([N+](=O)[O-])nc21)N1CCCCCC1
InChIInChI=1S/C21H22N4O5/c26-18(23-12-6-1-2-7-13-23)14-24-20-16(10-11-17(22-20)25(28)29)30-19(21(24)27)15-8-4-3-5-9-15/h3-5,8-11,19H,1-2,6-7,12-14H2
InChIKeyQOLQNKNGRYVAQU-UHFFFAOYSA-N
XLogP2.86
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Related Compounds

4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one
CID 110831810
N-[2-(azepan-1-yl)ethyl]-2-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)acetamide
CID 22553113
(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1455485
2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937
2-(6-amino-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 110831750
2-ethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one
CID 110831927
4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23410599
(5R)-5-tert-butyl-3-(2-oxo-2-piperidin-1-ylethyl)-5-phenylimidazolidine-2,4-dione
CID 7263656
2-(2-methyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)-N-(4-sulfamoylphenyl)acetamide
CID 110831873
4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 122176492
5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid
CID 21247232
3,3-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one
CID 51691258

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one (CID 110831780) is 4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one is O=C(CN1C(=O)C(c2ccccc2)Oc2ccc([N+](=O)[O-])nc21)N1CCCCCC1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is QOLQNKNGRYVAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c26-18(23-12-6-1-2-7-13-23)14-24-20-16(10-11-17(22-20)25(28)29)30-19(21(24)27)15-8-4-3-5-9-15/h3-5,8-11,19H,1-2,6-7,12-14H2.
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one?
4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 410.43 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 110831780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).