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

C20H19N3O3 — CID 4790759

IUPACpyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(OCc1cccnc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C20H19N3O3/c24-19-16-8-7-15(20(25)26-13-14-5-4-9-21-12-14)11-17(16)22-18-6-2-1-3-10-23(18)19/h4-5,7-9,11-12H,1-3,6,10,13H2
InChIKeyKZPNVBCBNVEMQQ-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.87
Rot. Bonds3

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

pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 4790759) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
PubChem CID4790759
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Namepyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESO=C(OCc1cccnc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C20H19N3O3/c24-19-16-8-7-15(20(25)26-13-14-5-4-9-21-12-14)11-17(16)22-18-6-2-1-3-10-23(18)19/h4-5,7-9,11-12H,1-3,6,10,13H2
InChIKeyKZPNVBCBNVEMQQ-UHFFFAOYSA-N
XLogP2.87
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

13-oxo-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 55720389
(3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644739
2-phenoxyethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647097
(2-oxo-2-piperidin-1-ylethyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644763
(3,4-dimethoxyphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9096994
12-oxo-N-[2-(pyridin-3-ylmethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 167929035
[2-(4-methylphenyl)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 33085380
(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
(2-oxo-2-thiophen-2-ylethyl) 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124134
2-(1,3-dioxoisoindol-2-yl)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644736
cyclohexyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 35531647
(2-methylphenyl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525977

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 4790759) is pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is O=C(OCc1cccnc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is KZPNVBCBNVEMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-19-16-8-7-15(20(25)26-13-14-5-4-9-21-12-14)11-17(16)22-18-6-2-1-3-10-23(18)19/h4-5,7-9,11-12H,1-3,6,10,13H2.
What are the key properties of pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 4790759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).