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

C27H33ClFN3O2 — CID 42721196

IUPACN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide
SMILESCCCCCCC(=O)N(CCC)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H33ClFN3O2/c1-4-7-8-9-14-25(33)31(17-5-2)24(6-3)26-30-23-13-11-10-12-20(23)27(34)32(26)19-15-16-22(29)21(28)18-19/h10-13,15-16,18,24H,4-9,14,17H2,1-3H3
InChIKeyTXVYKYHYQYKICX-UHFFFAOYSA-N
MW486.03 g/mol
LogP6.84
Rot. Bonds11

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

N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide (PubChem CID 42721196) has the molecular formula C27H33ClFN3O2 and a molecular weight of 486.03 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide
PubChem CID42721196
Molecular FormulaC27H33ClFN3O2
Molecular Weight486.03 g/mol
Exact Mass485.22
IUPAC NameN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide
SMILESCCCCCCC(=O)N(CCC)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C27H33ClFN3O2/c1-4-7-8-9-14-25(33)31(17-5-2)24(6-3)26-30-23-13-11-10-12-20(23)27(34)32(26)19-15-16-22(29)21(28)18-19/h10-13,15-16,18,24H,4-9,14,17H2,1-3H3
InChIKeyTXVYKYHYQYKICX-UHFFFAOYSA-N
XLogP6.84
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.03
LogP ≤ 56.84
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-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]-N-propyldecanamide
CID 42717349
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylpentanamide
CID 42721110
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide
CID 42718891
2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide
CID 42721138
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide
CID 42718901
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-propylpropanamide
CID 42717344
3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea
CID 42657652
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyldecanamide
CID 42722894
N-[2-(dimethylamino)ethyl]-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]heptanamide
CID 42716453
1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea
CID 42721213
N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]decanamide
CID 4600532

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide?
The IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide (CID 42721196) is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide.
What is the SMILES notation for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide?
The canonical SMILES for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide is CCCCCCC(=O)N(CCC)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide?
The InChIKey is TXVYKYHYQYKICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN3O2/c1-4-7-8-9-14-25(33)31(17-5-2)24(6-3)26-30-23-13-11-10-12-20(23)27(34)32(26)19-15-16-22(29)21(28)18-19/h10-13,15-16,18,24H,4-9,14,17H2,1-3H3.
What are the key properties of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide?
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide has a molecular weight of 486.03 g/mol, XLogP of 6.84, 11 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]propyl]-N-propylheptanamide is sourced from PubChem (CID 42721196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).