4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile

C22H21N5O5 — CID 55721043

IUPAC4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)CN3C(=O)COc4ccc([N+](=O)[O-])cc43)CC2)cc1
InChIInChI=1S/C22H21N5O5/c23-13-16-2-4-17(5-3-16)24-8-1-9-25(11-10-24)21(28)14-26-19-12-18(27(30)31)6-7-20(19)32-15-22(26)29/h2-7,12H,1,8-11,14-15H2
InChIKeyPBDYTMLCAZMQEY-UHFFFAOYSA-N
MW435.44 g/mol
LogP1.93
Rot. Bonds4

About 4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55721043) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is 4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55721043
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Name4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)CN3C(=O)COc4ccc([N+](=O)[O-])cc43)CC2)cc1
InChIInChI=1S/C22H21N5O5/c23-13-16-2-4-17(5-3-16)24-8-1-9-25(11-10-24)21(28)14-26-19-12-18(27(30)31)6-7-20(19)32-15-22(26)29/h2-7,12H,1,8-11,14-15H2
InChIKeyPBDYTMLCAZMQEY-UHFFFAOYSA-N
XLogP1.93
TPSA120.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 17417985
6-hydroxy-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063360
4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 119662071
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 51319036
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 55861753
2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 18267954
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(piperidin-3-ylmethyl)acetamide
CID 119460633
N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide
CID 55951639
4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716187

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile (CID 55721043) is 4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)CN3C(=O)COc4ccc([N+](=O)[O-])cc43)CC2)cc1.
What is the InChIKey of 4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is PBDYTMLCAZMQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c23-13-16-2-4-17(5-3-16)24-8-1-9-25(11-10-24)21(28)14-26-19-12-18(27(30)31)6-7-20(19)32-15-22(26)29/h2-7,12H,1,8-11,14-15H2.
What are the key properties of 4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 435.44 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55721043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).