N-benzyl-2-(4-fluorophenyl)-3-prop-2-enyl-4H-quinazoline-7-carboxamide

C25H22FN3O — CID 45488845

IUPACN-benzyl-2-(4-fluorophenyl)-3-prop-2-enyl-4H-quinazoline-7-carboxamide
SMILESC=CCN1Cc2ccc(C(=O)NCc3ccccc3)cc2N=C1c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O/c1-2-14-29-17-21-9-8-20(25(30)27-16-18-6-4-3-5-7-18)15-23(21)28-24(29)19-10-12-22(26)13-11-19/h2-13,15H,1,14,16-17H2,(H,27,30)
InChIKeyCVAWKZQABCNKNX-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.84
Rot. Bonds6

About N-benzyl-2-(4-fluorophenyl)-3-prop-2-enyl-4H-quinazoline-7-carboxamide

N-benzyl-2-(4-fluorophenyl)-3-prop-2-enyl-4H-quinazoline-7-carboxamide (PubChem CID 45488845) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is N-benzyl-2-(4-fluorophenyl)-3-prop-2-enyl-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(4-fluorophenyl)-3-prop-2-enyl-4H-quinazoline-7-carboxamide
PubChem CID45488845
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC NameN-benzyl-2-(4-fluorophenyl)-3-prop-2-enyl-4H-quinazoline-7-carboxamide
SMILESC=CCN1Cc2ccc(C(=O)NCc3ccccc3)cc2N=C1c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O/c1-2-14-29-17-21-9-8-20(25(30)27-16-18-6-4-3-5-7-18)15-23(21)28-24(29)19-10-12-22(26)13-11-19/h2-13,15H,1,14,16-17H2,(H,27,30)
InChIKeyCVAWKZQABCNKNX-UHFFFAOYSA-N
XLogP4.84
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-fluorophenyl)-3-prop-2-enyl-4H-quinazoline-7-carboxamide?
The IUPAC name of N-benzyl-2-(4-fluorophenyl)-3-prop-2-enyl-4H-quinazoline-7-carboxamide (CID 45488845) is N-benzyl-2-(4-fluorophenyl)-3-prop-2-enyl-4H-quinazoline-7-carboxamide.
What is the SMILES notation for N-benzyl-2-(4-fluorophenyl)-3-prop-2-enyl-4H-quinazoline-7-carboxamide?
The canonical SMILES for N-benzyl-2-(4-fluorophenyl)-3-prop-2-enyl-4H-quinazoline-7-carboxamide is C=CCN1Cc2ccc(C(=O)NCc3ccccc3)cc2N=C1c1ccc(F)cc1.
What is the InChIKey of N-benzyl-2-(4-fluorophenyl)-3-prop-2-enyl-4H-quinazoline-7-carboxamide?
The InChIKey is CVAWKZQABCNKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O/c1-2-14-29-17-21-9-8-20(25(30)27-16-18-6-4-3-5-7-18)15-23(21)28-24(29)19-10-12-22(26)13-11-19/h2-13,15H,1,14,16-17H2,(H,27,30).
What are the key properties of N-benzyl-2-(4-fluorophenyl)-3-prop-2-enyl-4H-quinazoline-7-carboxamide?
N-benzyl-2-(4-fluorophenyl)-3-prop-2-enyl-4H-quinazoline-7-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-fluorophenyl)-3-prop-2-enyl-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 45488845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).