[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid

C20H19ClFN3O3 — CID 90235469

IUPAC[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid
SMILESCC(C)CC(NC(=O)O)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C20H19ClFN3O3/c1-11(2)9-16(24-20(27)28)18-23-15-8-4-7-14(21)17(15)19(26)25(18)13-6-3-5-12(22)10-13/h3-8,10-11,16,24H,9H2,1-2H3,(H,27,28)
InChIKeyCIDVQOLWXQTATL-UHFFFAOYSA-N
MW403.84 g/mol
LogP4.53
Rot. Bonds5

About [1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid

[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid (PubChem CID 90235469) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is [1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid.

Molecular Properties

Compound Name[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid
PubChem CID90235469
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid
SMILESCC(C)CC(NC(=O)O)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C20H19ClFN3O3/c1-11(2)9-16(24-20(27)28)18-23-15-8-4-7-14(21)17(15)19(26)25(18)13-6-3-5-12(22)10-13/h3-8,10-11,16,24H,9H2,1-2H3,(H,27,28)
InChIKeyCIDVQOLWXQTATL-UHFFFAOYSA-N
XLogP4.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358
1-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90235723
2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90235635
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid
CID 137463939
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
[(1S)-1-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid
CID 141422285
2-amino-N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002681
1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556655
1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propylcarbamic acid
CID 118576305
2,4-diamino-6-[[1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90235213
1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90233135

Frequently Asked Questions

What is the IUPAC name of [1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid?
The IUPAC name of [1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid (CID 90235469) is [1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid.
What is the SMILES notation for [1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid?
The canonical SMILES for [1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid is CC(C)CC(NC(=O)O)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of [1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid?
The InChIKey is CIDVQOLWXQTATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c1-11(2)9-16(24-20(27)28)18-23-15-8-4-7-14(21)17(15)19(26)25(18)13-6-3-5-12(22)10-13/h3-8,10-11,16,24H,9H2,1-2H3,(H,27,28).
What are the key properties of [1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid?
[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid has a molecular weight of 403.84 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]carbamic acid is sourced from PubChem (CID 90235469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).