(E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

C25H22FN3O4 — CID 135616534

IUPAC(E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESCOCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C25H22FN3O4/c1-32-15-14-29(16-23-27-21-9-5-3-7-19(21)25(31)28-23)24(30)13-11-17-10-12-22(33-17)18-6-2-4-8-20(18)26/h2-13H,14-16H2,1H3,(H,27,28,31)/b13-11+
InChIKeyKERRRESXMYKWSH-ACCUITESSA-N
MW447.47 g/mol
LogP4.01
Rot. Bonds8

About (E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

(E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (PubChem CID 135616534) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is (E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
PubChem CID135616534
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name(E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESCOCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C25H22FN3O4/c1-32-15-14-29(16-23-27-21-9-5-3-7-19(21)25(31)28-23)24(30)13-11-17-10-12-22(33-17)18-6-2-4-8-20(18)26/h2-13H,14-16H2,1H3,(H,27,28,31)/b13-11+
InChIKeyKERRRESXMYKWSH-ACCUITESSA-N
XLogP4.01
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.01
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

N-(2-methoxyethyl)-3-(2-methoxyphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135928726
(E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135722278
2-(2-fluorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135722281
5-chloro-2-fluoro-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135842963
N-ethyl-3-(2-fluorophenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 136679817
N-(2-methoxyethyl)-2,5-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-3-carboxamide
CID 135939332
5-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-2-carboxamide
CID 136754980
N-(2-methoxyethyl)-1-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3,4-dihydroisochromene-3-carboxamide
CID 135854771
N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]quinoxaline-2-carboxamide
CID 135819529
N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 135722240
N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]quinoline-2-carboxamide
CID 135848512
2-(3-fluorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135848546

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (CID 135616534) is (E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(-c2ccccc2F)o1.
What is the InChIKey of (E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The InChIKey is KERRRESXMYKWSH-ACCUITESSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-32-15-14-29(16-23-27-21-9-5-3-7-19(21)25(31)28-23)24(30)13-11-17-10-12-22(33-17)18-6-2-4-8-20(18)26/h2-13H,14-16H2,1H3,(H,27,28,31)/b13-11+.
What are the key properties of (E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
(E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide has a molecular weight of 447.47 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 135616534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).