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

C21H19N3O5 — CID 2644739

IUPAC(3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C21H19N3O5/c25-20-17-9-8-15(12-18(17)22-19-7-2-1-3-10-23(19)20)21(26)29-13-14-5-4-6-16(11-14)24(27)28/h4-6,8-9,11-12H,1-3,7,10,13H2
InChIKeyZXGQQBTYBUAEQN-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.39
Rot. Bonds4

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

(3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 2644739) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
PubChem CID2644739
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name(3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C21H19N3O5/c25-20-17-9-8-15(12-18(17)22-19-7-2-1-3-10-23(19)20)21(26)29-13-14-5-4-6-16(11-14)24(27)28/h4-6,8-9,11-12H,1-3,7,10,13H2
InChIKeyZXGQQBTYBUAEQN-UHFFFAOYSA-N
XLogP3.39
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.39
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'}

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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of (3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 2644739) is (3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for (3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for (3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of (3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is ZXGQQBTYBUAEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c25-20-17-9-8-15(12-18(17)22-19-7-2-1-3-10-23(19)20)21(26)29-13-14-5-4-6-16(11-14)24(27)28/h4-6,8-9,11-12H,1-3,7,10,13H2.
What are the key properties of (3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
(3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 2644739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).