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

C29H30FN3O3 — CID 4312215

IUPAC3-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
SMILESCOc1ccccc1-n1c(C(C)N(CCC(C)C)C(=O)c2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C29H30FN3O3/c1-19(2)16-17-32(28(34)21-10-9-11-22(30)18-21)20(3)27-31-24-13-6-5-12-23(24)29(35)33(27)25-14-7-8-15-26(25)36-4/h5-15,18-20H,16-17H2,1-4H3
InChIKeyCMUPAVWMYFZNFU-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.78
Rot. Bonds8

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

3-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide (PubChem CID 4312215) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
PubChem CID4312215
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name3-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
SMILESCOc1ccccc1-n1c(C(C)N(CCC(C)C)C(=O)c2cccc(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C29H30FN3O3/c1-19(2)16-17-32(28(34)21-10-9-11-22(30)18-21)20(3)27-31-24-13-6-5-12-23(24)29(35)33(27)25-14-7-8-15-26(25)36-4/h5-15,18-20H,16-17H2,1-4H3
InChIKeyCMUPAVWMYFZNFU-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-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-fluoro-N-(3-methylbutyl)benzamide
CID 3380806
N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-3-fluorobenzamide
CID 42722451
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(3-methylbutyl)benzamide
CID 46116448
N-ethyl-3-fluoro-N-[1-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42722955
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 42718523
4-chloro-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 42723660
N-ethyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]naphthalene-2-carboxamide
CID 42720907
N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)naphthalene-1-carboxamide
CID 3973669
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 4037310
N-ethyl-3-fluoro-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715400
3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
CID 42721038
3-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 4570757

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide?
The IUPAC name of 3-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide (CID 4312215) is 3-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 3-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide is COc1ccccc1-n1c(C(C)N(CCC(C)C)C(=O)c2cccc(F)c2)nc2ccccc2c1=O.
What is the InChIKey of 3-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide?
The InChIKey is CMUPAVWMYFZNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-19(2)16-17-32(28(34)21-10-9-11-22(30)18-21)20(3)27-31-24-13-6-5-12-23(24)29(35)33(27)25-14-7-8-15-26(25)36-4/h5-15,18-20H,16-17H2,1-4H3.
What are the key properties of 3-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide?
3-fluoro-N-[1-[3-(2-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 3-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 4312215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).