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

C22H20N2O5 — CID 2648499

IUPAC(4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1
InChIInChI=1S/C22H20N2O5/c1-28-21(26)14-6-9-16(10-7-14)29-22(27)15-8-11-17-18(13-15)23-19-5-3-2-4-12-24(19)20(17)25/h6-11,13H,2-5,12H2,1H3
InChIKeyVZHWBRPXDDVIFT-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.13
Rot. Bonds3

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

(4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 2648499) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
PubChem CID2648499
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name(4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1
InChIInChI=1S/C22H20N2O5/c1-28-21(26)14-6-9-16(10-7-14)29-22(27)15-8-11-17-18(13-15)23-19-5-3-2-4-12-24(19)20(17)25/h6-11,13H,2-5,12H2,1H3
InChIKeyVZHWBRPXDDVIFT-UHFFFAOYSA-N
XLogP3.13
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

(4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 9097836
2-(4-methoxyphenoxy)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647094
(3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 24980602
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
(3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9488858
cyclohexyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 35531647
[2-(methylcarbamoylamino)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124251
2-(4-methylphenoxy)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2107315
(3-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 31125112
3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
[2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645249
N-(4-methylpiperazin-1-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9205066

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 2648499) is (4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is COC(=O)c1ccc(OC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is VZHWBRPXDDVIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-28-21(26)14-6-9-16(10-7-14)29-22(27)15-8-11-17-18(13-15)23-19-5-3-2-4-12-24(19)20(17)25/h6-11,13H,2-5,12H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
(4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 2648499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).