(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

C23H21ClN2O5 — CID 33294184

IUPAC(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
SMILESO=C(OCc1cc(Cl)c2c(c1)OCCO2)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C23H21ClN2O5/c24-17-10-14(11-19-21(17)30-9-8-29-19)13-31-23(28)15-5-6-16-18(12-15)25-20-4-2-1-3-7-26(20)22(16)27/h5-6,10-12H,1-4,7-9,13H2
InChIKeyJTDSVNWIJPTEBK-UHFFFAOYSA-N
MW440.88 g/mol
LogP3.90
Rot. Bonds3

About (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

(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 (PubChem CID 33294184) has the molecular formula C23H21ClN2O5 and a molecular weight of 440.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID33294184
Molecular FormulaC23H21ClN2O5
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC Name(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
SMILESO=C(OCc1cc(Cl)c2c(c1)OCCO2)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C23H21ClN2O5/c24-17-10-14(11-19-21(17)30-9-8-29-19)13-31-23(28)15-5-6-16-18(12-15)25-20-4-2-1-3-7-26(20)22(16)27/h5-6,10-12H,1-4,7-9,13H2
InChIKeyJTDSVNWIJPTEBK-UHFFFAOYSA-N
XLogP3.90
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

pyridin-3-ylmethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 4790759
(3-nitrophenyl)methyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644739
(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
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 30593668
[2-(2-chlorophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525860
(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-methoxycarbonylfuran-2-yl)methyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 31125112
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
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
[2-(4-methylphenyl)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 33085380

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(OCc1cc(Cl)c2c(c1)OCCO2)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of (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?
The InChIKey is JTDSVNWIJPTEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5/c24-17-10-14(11-19-21(17)30-9-8-29-19)13-31-23(28)15-5-6-16-18(12-15)25-20-4-2-1-3-7-26(20)22(16)27/h5-6,10-12H,1-4,7-9,13H2.
What are the key properties of (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?
(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 has a molecular weight of 440.88 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 33294184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).