N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide

C30H31BrFN3O4 — CID 46116448

IUPACN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide
SMILESCOc1cc(OC)c(Br)c(-n2c(C(C)N(CCC(C)C)C(=O)c3ccc(F)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C30H31BrFN3O4/c1-18(2)14-15-34(29(36)20-10-12-21(32)13-11-20)19(3)28-33-24-9-7-6-8-23(24)30(37)35(28)25-16-22(38-4)17-26(39-5)27(25)31/h6-13,16-19H,14-15H2,1-5H3
InChIKeyWGWRHCUHLAWPHV-UHFFFAOYSA-N
MW596.50 g/mol
LogP6.55
Rot. Bonds9

About N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide (PubChem CID 46116448) has the molecular formula C30H31BrFN3O4 and a molecular weight of 596.50 g/mol. Its IUPAC name is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide
PubChem CID46116448
Molecular FormulaC30H31BrFN3O4
Molecular Weight596.50 g/mol
Exact Mass595.15
IUPAC NameN-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide
SMILESCOc1cc(OC)c(Br)c(-n2c(C(C)N(CCC(C)C)C(=O)c3ccc(F)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C30H31BrFN3O4/c1-18(2)14-15-34(29(36)20-10-12-21(32)13-11-20)19(3)28-33-24-9-7-6-8-23(24)30(37)35(28)25-16-22(38-4)17-26(39-5)27(25)31/h6-13,16-19H,14-15H2,1-5H3
InChIKeyWGWRHCUHLAWPHV-UHFFFAOYSA-N
XLogP6.55
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.50
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 4037310
4-bromo-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 42722144
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide
CID 42722379
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 42718523
3-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 4312215
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-4-nitrobenzamide
CID 42657685
3-bromo-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide
CID 3618263
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 42722198
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 42722390
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbutanamide
CID 42722089
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42723545
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-2-methylpropanamide
CID 42722159

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide?
The IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide (CID 46116448) is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide.
What is the SMILES notation for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide?
The canonical SMILES for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide is COc1cc(OC)c(Br)c(-n2c(C(C)N(CCC(C)C)C(=O)c3ccc(F)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide?
The InChIKey is WGWRHCUHLAWPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrFN3O4/c1-18(2)14-15-34(29(36)20-10-12-21(32)13-11-20)19(3)28-33-24-9-7-6-8-23(24)30(37)35(28)25-16-22(38-4)17-26(39-5)27(25)31/h6-13,16-19H,14-15H2,1-5H3.
What are the key properties of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide?
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide has a molecular weight of 596.50 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 46116448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).