3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one

C25H28FN3O4 — CID 52515299

IUPAC3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
SMILESCOc1ccc(CC[C@@H]2CCCCN2C(=O)Cn2cnc3ccc(F)cc3c2=O)cc1OC
InChIInChI=1S/C25H28FN3O4/c1-32-22-11-7-17(13-23(22)33-2)6-9-19-5-3-4-12-29(19)24(30)15-28-16-27-21-10-8-18(26)14-20(21)25(28)31/h7-8,10-11,13-14,16,19H,3-6,9,12,15H2,1-2H3/t19-/m0/s1
InChIKeyUGEHLWLQQBYCEB-IBGZPJMESA-N
MW453.51 g/mol
LogP3.57
Rot. Bonds7

About 3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one

3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one (PubChem CID 52515299) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
PubChem CID52515299
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
SMILESCOc1ccc(CC[C@@H]2CCCCN2C(=O)Cn2cnc3ccc(F)cc3c2=O)cc1OC
InChIInChI=1S/C25H28FN3O4/c1-32-22-11-7-17(13-23(22)33-2)6-9-19-5-3-4-12-29(19)24(30)15-28-16-27-21-10-8-18(26)14-20(21)25(28)31/h7-8,10-11,13-14,16,19H,3-6,9,12,15H2,1-2H3/t19-/m0/s1
InChIKeyUGEHLWLQQBYCEB-IBGZPJMESA-N
XLogP3.57
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one with MolForge

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Related Compounds

3-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
CID 46587886
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 30840588
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 95158836
N-[(3,4-dimethoxyphenyl)methyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-methylacetamide
CID 46584153
6-chloro-3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7587473
3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-methylquinazolin-4-one
CID 46484257
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-piperidin-4-ylethanone
CID 124687445
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-methylacetamide
CID 55578791
3-[2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one
CID 30837391
3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one
CID 92799410
3-(3,4-dimethoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651867
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 7488484

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one?
The IUPAC name of 3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one (CID 52515299) is 3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one is COc1ccc(CC[C@@H]2CCCCN2C(=O)Cn2cnc3ccc(F)cc3c2=O)cc1OC.
What is the InChIKey of 3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one?
The InChIKey is UGEHLWLQQBYCEB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-32-22-11-7-17(13-23(22)33-2)6-9-19-5-3-4-12-29(19)24(30)15-28-16-27-21-10-8-18(26)14-20(21)25(28)31/h7-8,10-11,13-14,16,19H,3-6,9,12,15H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one?
3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one has a molecular weight of 453.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 52515299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).