N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide

C36H52FN3O2 — CID 42718891

IUPACN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide
SMILESCCCCCCCCCCCCCC(=O)N(CCCCC)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C36H52FN3O2/c1-4-7-9-10-11-12-13-14-15-16-17-23-34(41)39(28-20-8-5-2)33(6-3)35-38-32-22-19-18-21-31(32)36(42)40(35)30-26-24-29(37)25-27-30/h18-19,21-22,24-27,33H,4-17,20,23,28H2,1-3H3
InChIKeyXXJYLYYEECPXKY-UHFFFAOYSA-N
MW577.83 g/mol
LogP9.70
Rot. Bonds20

About N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide

N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide (PubChem CID 42718891) has the molecular formula C36H52FN3O2 and a molecular weight of 577.83 g/mol. Its IUPAC name is N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide.

Molecular Properties

Compound NameN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide
PubChem CID42718891
Molecular FormulaC36H52FN3O2
Molecular Weight577.83 g/mol
Exact Mass577.40
IUPAC NameN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide
SMILESCCCCCCCCCCCCCC(=O)N(CCCCC)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C36H52FN3O2/c1-4-7-9-10-11-12-13-14-15-16-17-23-34(41)39(28-20-8-5-2)33(6-3)35-38-32-22-19-18-21-31(32)36(42)40(35)30-26-24-29(37)25-27-30/h18-19,21-22,24-27,33H,4-17,20,23,28H2,1-3H3
InChIKeyXXJYLYYEECPXKY-UHFFFAOYSA-N
XLogP9.70
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.83
LogP ≤ 59.70
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-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide
CID 42718901
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyldecanamide
CID 42722894
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylheptanamide
CID 42716390
N-[2-(dimethylamino)ethyl]-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]heptanamide
CID 42716453
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-methylbenzamide
CID 42718906
N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide
CID 42721209
N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]octanamide
CID 5141628
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide
CID 42719576
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide
CID 42721196
N-ethyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]heptanamide
CID 42722686
ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate
CID 42717239
4-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide
CID 42718880

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide?
The IUPAC name of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide (CID 42718891) is N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide.
What is the SMILES notation for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide?
The canonical SMILES for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide is CCCCCCCCCCCCCC(=O)N(CCCCC)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide?
The InChIKey is XXJYLYYEECPXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52FN3O2/c1-4-7-9-10-11-12-13-14-15-16-17-23-34(41)39(28-20-8-5-2)33(6-3)35-38-32-22-19-18-21-31(32)36(42)40(35)30-26-24-29(37)25-27-30/h18-19,21-22,24-27,33H,4-17,20,23,28H2,1-3H3.
What are the key properties of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide?
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide has a molecular weight of 577.83 g/mol, XLogP of 9.70, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide is sourced from PubChem (CID 42718891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).