N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide

C29H37ClFN3O2 — CID 42717349

IUPACN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide
SMILESCCCCCCCCCC(=O)N(CCC)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C29H37ClFN3O2/c1-4-6-7-8-9-10-11-16-27(35)33(19-5-2)21(3)28-32-26-15-13-12-14-23(26)29(36)34(28)22-17-18-25(31)24(30)20-22/h12-15,17-18,20-21H,4-11,16,19H2,1-3H3
InChIKeyYHYVELYJCYNCFY-UHFFFAOYSA-N
MW514.09 g/mol
LogP7.62
Rot. Bonds13

About N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide

N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide (PubChem CID 42717349) has the molecular formula C29H37ClFN3O2 and a molecular weight of 514.09 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide
PubChem CID42717349
Molecular FormulaC29H37ClFN3O2
Molecular Weight514.09 g/mol
Exact Mass513.26
IUPAC NameN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide
SMILESCCCCCCCCCC(=O)N(CCC)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C29H37ClFN3O2/c1-4-6-7-8-9-10-11-16-27(35)33(19-5-2)21(3)28-32-26-15-13-12-14-23(26)29(36)34(28)22-17-18-25(31)24(30)20-22/h12-15,17-18,20-21H,4-11,16,19H2,1-3H3
InChIKeyYHYVELYJCYNCFY-UHFFFAOYSA-N
XLogP7.62
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.09
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide
CID 42721196
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-propylpropanamide
CID 42717344
N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide
CID 42721209
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-cyclopentyl-N-propylpropanamide
CID 42717337
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylheptanamide
CID 42716390
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)nonanamide
CID 42727899
N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnonanamide
CID 11612608
N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
CID 98429512
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]octanamide;N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]nonanamide;N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]tridecanamide;N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide;N-[2-(dimethylamino)ethyl]-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]tridecanamide
CID 162257423
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylpentanamide
CID 42721110
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3,3-dimethylbutanamide
CID 42717317
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylhexanamide
CID 42721882

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide?
The IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide (CID 42717349) is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide.
What is the SMILES notation for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide?
The canonical SMILES for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide is CCCCCCCCCC(=O)N(CCC)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide?
The InChIKey is YHYVELYJCYNCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClFN3O2/c1-4-6-7-8-9-10-11-16-27(35)33(19-5-2)21(3)28-32-26-15-13-12-14-23(26)29(36)34(28)22-17-18-25(31)24(30)20-22/h12-15,17-18,20-21H,4-11,16,19H2,1-3H3.
What are the key properties of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide?
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide has a molecular weight of 514.09 g/mol, XLogP of 7.62, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyldecanamide is sourced from PubChem (CID 42717349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).