2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide

C29H30FN3O3 — CID 42716924

IUPAC2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
SMILESCOc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)c3ccccc3F)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H30FN3O3/c1-19(2)17-18-32(28(34)23-9-5-7-11-25(23)30)20(3)27-31-26-12-8-6-10-24(26)29(35)33(27)21-13-15-22(36-4)16-14-21/h5-16,19-20H,17-18H2,1-4H3
InChIKeyPHEWZJGEEMHQRU-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.78
Rot. Bonds8

About 2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide

2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide (PubChem CID 42716924) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
PubChem CID42716924
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
SMILESCOc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)c3ccccc3F)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H30FN3O3/c1-19(2)17-18-32(28(34)23-9-5-7-11-25(23)30)20(3)27-31-26-12-8-6-10-24(26)29(35)33(27)21-13-15-22(36-4)16-14-21/h5-16,19-20H,17-18H2,1-4H3
InChIKeyPHEWZJGEEMHQRU-UHFFFAOYSA-N
XLogP5.78
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 42718523
N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide
CID 42716918
2-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 42721522
2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42727689
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-fluoro-N-(3-methylbutyl)benzamide
CID 42717672
2-fluoro-N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715717
2-chloro-N-(3-methylbutyl)-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 5125474
N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-fluorobenzamide
CID 42721898
N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(3-methylbutyl)-3-nitrobenzamide
CID 42716929
2-fluoro-N-(furan-2-ylmethyl)-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42719281
3-(2,3-dichlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
CID 3366105
3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
CID 42717102

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide?
The IUPAC name of 2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide (CID 42716924) is 2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide is COc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)c3ccccc3F)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide?
The InChIKey is PHEWZJGEEMHQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-19(2)17-18-32(28(34)23-9-5-7-11-25(23)30)20(3)27-31-26-12-8-6-10-24(26)29(35)33(27)21-13-15-22(36-4)16-14-21/h5-16,19-20H,17-18H2,1-4H3.
What are the key properties of 2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide?
2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide has a molecular weight of 487.58 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 42716924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).