2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide

C28H28FN3O3 — CID 42727689

IUPAC2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
SMILESCOCCCN(C(=O)c1ccccc1F)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C28H28FN3O3/c1-19-13-15-21(16-14-19)32-26(30-25-12-7-5-10-23(25)28(32)34)20(2)31(17-8-18-35-3)27(33)22-9-4-6-11-24(22)29/h4-7,9-16,20H,8,17-18H2,1-3H3
InChIKeyYRUJVVPDKRPXOQ-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.07
Rot. Bonds8

About 2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide

2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide (PubChem CID 42727689) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
PubChem CID42727689
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
SMILESCOCCCN(C(=O)c1ccccc1F)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C28H28FN3O3/c1-19-13-15-21(16-14-19)32-26(30-25-12-7-5-10-23(25)28(32)34)20(2)31(17-8-18-35-3)27(33)22-9-4-6-11-24(22)29/h4-7,9-16,20H,8,17-18H2,1-3H3
InChIKeyYRUJVVPDKRPXOQ-UHFFFAOYSA-N
XLogP5.07
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-2-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42727633
2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 42716924
(E)-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylprop-2-enamide
CID 42727703
2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42719027
N-ethyl-2-fluoro-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42717191
4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 42727890
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42718076
N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-fluorobenzamide
CID 42721898
2-fluoro-N-(2-methoxyethyl)-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42719145
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 42728858
2-fluoro-N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715717
2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 5197120

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide (CID 42727689) is 2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide is COCCCN(C(=O)c1ccccc1F)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of 2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
The InChIKey is YRUJVVPDKRPXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-19-13-15-21(16-14-19)32-26(30-25-12-7-5-10-23(25)28(32)34)20(2)31(17-8-18-35-3)27(33)22-9-4-6-11-24(22)29/h4-7,9-16,20H,8,17-18H2,1-3H3.
What are the key properties of 2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide has a molecular weight of 473.55 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide is sourced from PubChem (CID 42727689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).