N-benzyl-1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide

C26H22FN3O3 — CID 20857220

IUPACN-benzyl-1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide
SMILESC=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccccc2F)c1=O
InChIInChI=1S/C26H22FN3O3/c1-2-14-29-25(32)21-13-12-19(24(31)28-16-18-8-4-3-5-9-18)15-23(21)30(26(29)33)17-20-10-6-7-11-22(20)27/h2-13,15H,1,14,16-17H2,(H,28,31)
InChIKeyQSGRMAIKGBWHNK-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.47
Rot. Bonds7

About N-benzyl-1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide

N-benzyl-1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide (PubChem CID 20857220) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-benzyl-1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide
PubChem CID20857220
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC NameN-benzyl-1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide
SMILESC=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccccc2F)c1=O
InChIInChI=1S/C26H22FN3O3/c1-2-14-29-25(32)21-13-12-19(24(31)28-16-18-8-4-3-5-9-18)15-23(21)30(26(29)33)17-20-10-6-7-11-22(20)27/h2-13,15H,1,14,16-17H2,(H,28,31)
InChIKeyQSGRMAIKGBWHNK-UHFFFAOYSA-N
XLogP3.47
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide?
The IUPAC name of N-benzyl-1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide (CID 20857220) is N-benzyl-1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide.
What is the SMILES notation for N-benzyl-1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide?
The canonical SMILES for N-benzyl-1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide is C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccccc2F)c1=O.
What is the InChIKey of N-benzyl-1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide?
The InChIKey is QSGRMAIKGBWHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-2-14-29-25(32)21-13-12-19(24(31)28-16-18-8-4-3-5-9-18)15-23(21)30(26(29)33)17-20-10-6-7-11-22(20)27/h2-13,15H,1,14,16-17H2,(H,28,31).
What are the key properties of N-benzyl-1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide?
N-benzyl-1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2-fluorophenyl)methyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide is sourced from PubChem (CID 20857220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).