(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

C23H21N3O7 — CID 2647093

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C23H21N3O7/c27-22-18-6-5-14(10-19(18)24-20-4-2-1-3-7-25(20)22)23(28)32-12-16-9-17(26(29)30)8-15-11-31-13-33-21(15)16/h5-6,8-10H,1-4,7,11-13H2
InChIKeyGZJRRVQMERAIMI-UHFFFAOYSA-N
MW451.44 g/mol
LogP3.25
Rot. Bonds4

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 2647093) has the molecular formula C23H21N3O7 and a molecular weight of 451.44 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
PubChem CID2647093
Molecular FormulaC23H21N3O7
Molecular Weight451.44 g/mol
Exact Mass451.14
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C23H21N3O7/c27-22-18-6-5-14(10-19(18)24-20-4-2-1-3-7-25(20)22)23(28)32-12-16-9-17(26(29)30)8-15-11-31-13-33-21(15)16/h5-6,8-10H,1-4,7,11-13H2
InChIKeyGZJRRVQMERAIMI-UHFFFAOYSA-N
XLogP3.25
TPSA122.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 33085422
(3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644739
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(2-methylphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525977
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640669
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2641435
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 33294184
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 18199777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644763

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 2647093) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is GZJRRVQMERAIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7/c27-22-18-6-5-14(10-19(18)24-20-4-2-1-3-7-25(20)22)23(28)32-12-16-9-17(26(29)30)8-15-11-31-13-33-21(15)16/h5-6,8-10H,1-4,7,11-13H2.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 451.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 2647093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).