N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide

C30H32FN3O4 — CID 42718523

IUPACN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)N(CCC(C)C)C(C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C30H32FN3O4/c1-19(2)14-15-33(29(35)21-16-24(37-4)18-25(17-21)38-5)20(3)28-32-27-9-7-6-8-26(27)30(36)34(28)23-12-10-22(31)11-13-23/h6-13,16-20H,14-15H2,1-5H3
InChIKeyVBGFMGOMWQEQEO-UHFFFAOYSA-N
MW517.60 g/mol
LogP5.79
Rot. Bonds9

About N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide

N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide (PubChem CID 42718523) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
PubChem CID42718523
Molecular FormulaC30H32FN3O4
Molecular Weight517.60 g/mol
Exact Mass517.24
IUPAC NameN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)N(CCC(C)C)C(C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C30H32FN3O4/c1-19(2)14-15-33(29(35)21-16-24(37-4)18-25(17-21)38-5)20(3)28-32-27-9-7-6-8-26(27)30(36)34(28)23-12-10-22(31)11-13-23/h6-13,16-20H,14-15H2,1-5H3
InChIKeyVBGFMGOMWQEQEO-UHFFFAOYSA-N
XLogP5.79
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 42716924
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide
CID 46116448
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 4037310
N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide
CID 42716918
N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide
CID 42716929
3-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 4312215
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 42721733
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-fluoro-N-(3-methylbutyl)benzamide
CID 3380806
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide
CID 42715967
4-methyl-N-(3-methylbutyl)-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42719036
3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
CID 42717102
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N,3-dimethylbutanamide
CID 42716375

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide?
The IUPAC name of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide (CID 42718523) is N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide.
What is the SMILES notation for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide?
The canonical SMILES for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide is COc1cc(OC)cc(C(=O)N(CCC(C)C)C(C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1.
What is the InChIKey of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide?
The InChIKey is VBGFMGOMWQEQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O4/c1-19(2)14-15-33(29(35)21-16-24(37-4)18-25(17-21)38-5)20(3)28-32-27-9-7-6-8-26(27)30(36)34(28)23-12-10-22(31)11-13-23/h6-13,16-20H,14-15H2,1-5H3.
What are the key properties of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide?
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide has a molecular weight of 517.60 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 42718523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).