5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide

C23H25ClFN3O3 — CID 27371203

IUPAC5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
SMILESCC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O
InChIInChI=1S/C23H25ClFN3O3/c1-15(2)26-21(29)9-5-6-12-27-22(30)18-7-3-4-8-20(18)28(23(27)31)14-16-10-11-17(25)13-19(16)24/h3-4,7-8,10-11,13,15H,5-6,9,12,14H2,1-2H3,(H,26,29)
InChIKeyXECVOAWEUUEAMH-UHFFFAOYSA-N
MW445.92 g/mol
LogP3.70
Rot. Bonds8

About 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide

5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide (PubChem CID 27371203) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide.

Molecular Properties

Compound Name5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
PubChem CID27371203
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
SMILESCC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O
InChIInChI=1S/C23H25ClFN3O3/c1-15(2)26-21(29)9-5-6-12-27-22(30)18-7-3-4-8-20(18)28(23(27)31)14-16-10-11-17(25)13-19(16)24/h3-4,7-8,10-11,13,15H,5-6,9,12,14H2,1-2H3,(H,26,29)
InChIKeyXECVOAWEUUEAMH-UHFFFAOYSA-N
XLogP3.70
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide?
The IUPAC name of 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide (CID 27371203) is 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide.
What is the SMILES notation for 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide?
The canonical SMILES for 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide is CC(C)NC(=O)CCCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O.
What is the InChIKey of 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide?
The InChIKey is XECVOAWEUUEAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-15(2)26-21(29)9-5-6-12-27-22(30)18-7-3-4-8-20(18)28(23(27)31)14-16-10-11-17(25)13-19(16)24/h3-4,7-8,10-11,13,15H,5-6,9,12,14H2,1-2H3,(H,26,29).
What are the key properties of 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide?
5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide has a molecular weight of 445.92 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide is sourced from PubChem (CID 27371203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).