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

C28H27ClFN3O2 — CID 42717344

IUPACN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-propylpropanamide
SMILESCCCN(C(=O)CCc1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C28H27ClFN3O2/c1-3-17-32(26(34)16-13-20-9-5-4-6-10-20)19(2)27-31-25-12-8-7-11-22(25)28(35)33(27)21-14-15-24(30)23(29)18-21/h4-12,14-15,18-19H,3,13,16-17H2,1-2H3
InChIKeyPSSAKWQKURZISD-UHFFFAOYSA-N
MW491.99 g/mol
LogP6.11
Rot. Bonds8

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

N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-propylpropanamide (PubChem CID 42717344) has the molecular formula C28H27ClFN3O2 and a molecular weight of 491.99 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-propylpropanamide
PubChem CID42717344
Molecular FormulaC28H27ClFN3O2
Molecular Weight491.99 g/mol
Exact Mass491.18
IUPAC NameN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-propylpropanamide
SMILESCCCN(C(=O)CCc1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C28H27ClFN3O2/c1-3-17-32(26(34)16-13-20-9-5-4-6-10-20)19(2)27-31-25-12-8-7-11-22(25)28(35)33(27)21-14-15-24(30)23(29)18-21/h4-12,14-15,18-19H,3,13,16-17H2,1-2H3
InChIKeyPSSAKWQKURZISD-UHFFFAOYSA-N
XLogP6.11
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.99
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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]ethyl]-3-cyclopentyl-N-propylpropanamide
CID 42717337
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]-N-ethyl-3,3-dimethylbutanamide
CID 42717317
3-(1-adamantyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 3430612
N-butyl-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]nonanamide
CID 42721209
N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)butanamide
CID 42719085
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]ethyl]-3,3-dimethyl-N-propylbutanamide
CID 42716065
2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide
CID 42721138
(E)-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 42717378
N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylpentanamide
CID 42717446

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-propylpropanamide?
The IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-propylpropanamide (CID 42717344) is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-propylpropanamide?
The canonical SMILES for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-propylpropanamide is CCCN(C(=O)CCc1ccccc1)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]-3-phenyl-N-propylpropanamide?
The InChIKey is PSSAKWQKURZISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O2/c1-3-17-32(26(34)16-13-20-9-5-4-6-10-20)19(2)27-31-25-12-8-7-11-22(25)28(35)33(27)21-14-15-24(30)23(29)18-21/h4-12,14-15,18-19H,3,13,16-17H2,1-2H3.
What are the key properties of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-propylpropanamide?
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-N-propylpropanamide has a molecular weight of 491.99 g/mol, XLogP of 6.11, 8 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]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 42717344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).