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

C22H22N2O4 — CID 2647097

IUPAC2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(OCCOc1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C22H22N2O4/c25-21-18-11-10-16(15-19(18)23-20-9-5-2-6-12-24(20)21)22(26)28-14-13-27-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,15H,2,5-6,9,12-14H2
InChIKeyLAHOSJQGWUHTST-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.36
Rot. Bonds5

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

2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 2647097) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
PubChem CID2647097
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(OCCOc1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C22H22N2O4/c25-21-18-11-10-16(15-19(18)23-20-9-5-2-6-12-24(20)21)22(26)28-14-13-27-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,15H,2,5-6,9,12-14H2
InChIKeyLAHOSJQGWUHTST-UHFFFAOYSA-N
XLogP3.36
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-(4-methoxyphenoxy)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647094
2-(4-methylphenoxy)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2107315
2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 17483423
2-(1,3-dioxoisoindol-2-yl)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644736
(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644763
pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 4790759
(2-phenoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525817
cyclohexyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 35531647
[2-(4-methylphenyl)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 33085380
ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate;hydrochloride
CID 13171282
[2-(cyclohexylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644758
[2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644754

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of 2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 2647097) is 2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for 2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is O=C(OCCOc1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of 2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is LAHOSJQGWUHTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-21-18-11-10-16(15-19(18)23-20-9-5-2-6-12-24(20)21)22(26)28-14-13-27-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,15H,2,5-6,9,12-14H2.
What are the key properties of 2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 2647097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).