N-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

C30H23ClFN3O3 — CID 22429981

IUPACN-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
SMILESO=C(NCc1ccccc1Cl)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1
InChIInChI=1S/C30H23ClFN3O3/c31-25-10-4-1-7-22(25)17-33-28(36)21-15-13-20(14-16-21)18-35-29(37)24-9-3-6-12-27(24)34(30(35)38)19-23-8-2-5-11-26(23)32/h1-16H,17-19H2,(H,33,36)
InChIKeySBZBXRQYLHGKJJ-UHFFFAOYSA-N
MW527.98 g/mol
LogP4.98
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

N-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (PubChem CID 22429981) has the molecular formula C30H23ClFN3O3 and a molecular weight of 527.98 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
PubChem CID22429981
Molecular FormulaC30H23ClFN3O3
Molecular Weight527.98 g/mol
Exact Mass527.14
IUPAC NameN-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
SMILESO=C(NCc1ccccc1Cl)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1
InChIInChI=1S/C30H23ClFN3O3/c31-25-10-4-1-7-22(25)17-33-28(36)21-15-13-20(14-16-21)18-35-29(37)24-9-3-6-12-27(24)34(30(35)38)19-23-8-2-5-11-26(23)32/h1-16H,17-19H2,(H,33,36)
InChIKeySBZBXRQYLHGKJJ-UHFFFAOYSA-N
XLogP4.98
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (CID 22429981) is N-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is O=C(NCc1ccccc1Cl)c1ccc(Cn2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The InChIKey is SBZBXRQYLHGKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFN3O3/c31-25-10-4-1-7-22(25)17-33-28(36)21-15-13-20(14-16-21)18-35-29(37)24-9-3-6-12-27(24)34(30(35)38)19-23-8-2-5-11-26(23)32/h1-16H,17-19H2,(H,33,36).
What are the key properties of N-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
N-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide has a molecular weight of 527.98 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-[[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 22429981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).