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

C24H20N2O5 — CID 9097836

IUPAC(4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESCc1cc(=O)oc2cc(OC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)ccc12
InChIInChI=1S/C24H20N2O5/c1-14-11-22(27)31-20-13-16(7-9-17(14)20)30-24(29)15-6-8-18-19(12-15)25-21-5-3-2-4-10-26(21)23(18)28/h6-9,11-13H,2-5,10H2,1H3
InChIKeyVPEHWPOWTVWJBB-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.76
Rot. Bonds2

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

(4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 9097836) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
PubChem CID9097836
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name(4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESCc1cc(=O)oc2cc(OC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)ccc12
InChIInChI=1S/C24H20N2O5/c1-14-11-22(27)31-20-13-16(7-9-17(14)20)30-24(29)15-6-8-18-19(12-15)25-21-5-3-2-4-10-26(21)23(18)28/h6-9,11-13H,2-5,10H2,1H3
InChIKeyVPEHWPOWTVWJBB-UHFFFAOYSA-N
XLogP3.76
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-methyl-2-oxochromen-7-yl) 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-methoxycarbonylphenyl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2648499
(3,4-difluorophenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 24980602
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2641435
(3-propan-2-ylphenyl) 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9488858
2-(4-methoxyphenoxy)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647094
(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
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
ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate;hydrochloride
CID 13171282
(4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate
CID 2478012
3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 9097836) is (4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is Cc1cc(=O)oc2cc(OC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is VPEHWPOWTVWJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-14-11-22(27)31-20-13-16(7-9-17(14)20)30-24(29)15-6-8-18-19(12-15)25-21-5-3-2-4-10-26(21)23(18)28/h6-9,11-13H,2-5,10H2,1H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
(4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 9097836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).