(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide

C23H22ClN3O4 — CID 135697629

IUPAC(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)/C=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H22ClN3O4/c1-2-27(14-21-25-18-13-16(24)6-7-17(18)23(29)26-21)22(28)9-5-15-4-8-19-20(12-15)31-11-3-10-30-19/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,25,26,29)/b9-5+
InChIKeyJSCWQGVMGBNREN-WEVVVXLNSA-N
MW439.90 g/mol
LogP3.80
Rot. Bonds5

About (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide

(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide (PubChem CID 135697629) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide
PubChem CID135697629
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)/C=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H22ClN3O4/c1-2-27(14-21-25-18-13-16(24)6-7-17(18)23(29)26-21)22(28)9-5-15-4-8-19-20(12-15)31-11-3-10-30-19/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,25,26,29)/b9-5+
InChIKeyJSCWQGVMGBNREN-WEVVVXLNSA-N
XLogP3.80
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 136869743
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821013
(E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135738149
methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate
CID 135962334
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(5-methylthiophen-2-yl)-N-propylprop-2-enamide
CID 135579923
5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide
CID 135931570
(E)-3-(3,5-dichlorophenyl)-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylprop-2-enamide
CID 135971136
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 135962188
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 135737942
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide
CID 135417663
(2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 135931573
N-ethyl-3-(2-fluorophenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 136679817

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide?
The IUPAC name of (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide (CID 135697629) is (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide?
The canonical SMILES for (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide is CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)/C=C/c1ccc2c(c1)OCCCO2.
What is the InChIKey of (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide?
The InChIKey is JSCWQGVMGBNREN-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-2-27(14-21-25-18-13-16(24)6-7-17(18)23(29)26-21)22(28)9-5-15-4-8-19-20(12-15)31-11-3-10-30-19/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,25,26,29)/b9-5+.
What are the key properties of (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide?
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide has a molecular weight of 439.90 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide is sourced from PubChem (CID 135697629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).