(E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

C23H22FN3O3 — CID 135928728

IUPAC(E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)CC1CCCO1
InChIInChI=1S/C23H22FN3O3/c24-17-10-7-16(8-11-17)9-12-22(28)27(14-18-4-3-13-30-18)15-21-25-20-6-2-1-5-19(20)23(29)26-21/h1-2,5-12,18H,3-4,13-15H2,(H,25,26,29)/b12-9+
InChIKeyOCTSKBFLLHSHQX-FMIVXFBMSA-N
MW407.45 g/mol
LogP3.28
Rot. Bonds6

About (E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (PubChem CID 135928728) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
PubChem CID135928728
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name(E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)CC1CCCO1
InChIInChI=1S/C23H22FN3O3/c24-17-10-7-16(8-11-17)9-12-22(28)27(14-18-4-3-13-30-18)15-21-25-20-6-2-1-5-19(20)23(29)26-21/h1-2,5-12,18H,3-4,13-15H2,(H,25,26,29)/b12-9+
InChIKeyOCTSKBFLLHSHQX-FMIVXFBMSA-N
XLogP3.28
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (CID 135928728) is (E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)CC1CCCO1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The InChIKey is OCTSKBFLLHSHQX-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H22FN3O3/c24-17-10-7-16(8-11-17)9-12-22(28)27(14-18-4-3-13-30-18)15-21-25-20-6-2-1-5-19(20)23(29)26-21/h1-2,5-12,18H,3-4,13-15H2,(H,25,26,29)/b12-9+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide has a molecular weight of 407.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 135928728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).