1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid

C18H13F4N3O3 — CID 90233135

IUPAC1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2cccc(C(F)F)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C18H13F4N3O3/c1-8(23-18(27)28)16-24-13-4-2-3-12(15(21)22)14(13)17(26)25(16)11-6-9(19)5-10(20)7-11/h2-8,15,23H,1H3,(H,27,28)
InChIKeyLJOHJIPFLAZHHL-UHFFFAOYSA-N
MW395.31 g/mol
LogP3.93
Rot. Bonds4

About 1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid

1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid (PubChem CID 90233135) has the molecular formula C18H13F4N3O3 and a molecular weight of 395.31 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
PubChem CID90233135
Molecular FormulaC18H13F4N3O3
Molecular Weight395.31 g/mol
Exact Mass395.09
IUPAC Name1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2cccc(C(F)F)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C18H13F4N3O3/c1-8(23-18(27)28)16-24-13-4-2-3-12(15(21)22)14(13)17(26)25(16)11-6-9(19)5-10(20)7-11/h2-8,15,23H,1H3,(H,27,28)
InChIKeyLJOHJIPFLAZHHL-UHFFFAOYSA-N
XLogP3.93
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90233159
2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one
CID 90232930
1-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90235723
1-(5-methoxy-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90232864
1-(5-carbamoyl-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90235066
2-[1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90232640
1-(5-cyano-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90233173
1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 118677855
tert-butyl N-[1-[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236279
[(1S)-1-[3-(5-amino-3-pyridinyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 141422293
tert-butyl N-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate
CID 90237129
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one
CID 90235143

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The IUPAC name of 1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid (CID 90233135) is 1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid.
What is the SMILES notation for 1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The canonical SMILES for 1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid is CC(NC(=O)O)c1nc2cccc(C(F)F)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The InChIKey is LJOHJIPFLAZHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O3/c1-8(23-18(27)28)16-24-13-4-2-3-12(15(21)22)14(13)17(26)25(16)11-6-9(19)5-10(20)7-11/h2-8,15,23H,1H3,(H,27,28).
What are the key properties of 1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid?
1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid has a molecular weight of 395.31 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid is sourced from PubChem (CID 90233135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).