[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid

C14H13ClFN3O4 — CID 175511948

IUPAC[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2cccc(Cl)c2c(=O)n1C1CC(F)(CO)C1
InChIInChI=1S/C14H13ClFN3O4/c15-8-2-1-3-9-10(8)11(21)19(12(17-9)18-13(22)23)7-4-14(16,5-7)6-20/h1-3,7,20H,4-6H2,(H,17,18)(H,22,23)
InChIKeyLKBNXGFWYIUMHK-UHFFFAOYSA-N
MW341.73 g/mol
LogP2.18
Rot. Bonds3

About [5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid

[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid (PubChem CID 175511948) has the molecular formula C14H13ClFN3O4 and a molecular weight of 341.73 g/mol. Its IUPAC name is [5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid
PubChem CID175511948
Molecular FormulaC14H13ClFN3O4
Molecular Weight341.73 g/mol
Exact Mass341.06
IUPAC Name[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2cccc(Cl)c2c(=O)n1C1CC(F)(CO)C1
InChIInChI=1S/C14H13ClFN3O4/c15-8-2-1-3-9-10(8)11(21)19(12(17-9)18-13(22)23)7-4-14(16,5-7)6-20/h1-3,7,20H,4-6H2,(H,17,18)(H,22,23)
InChIKeyLKBNXGFWYIUMHK-UHFFFAOYSA-N
XLogP2.18
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.73
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate
CID 175391526
2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 118578358
8-chloro-1-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 11276421
[(1S)-1-[5-chloro-4-oxo-3-(oxolan-3-yl)quinazolin-2-yl]ethyl]carbamic acid
CID 118573836
[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid
CID 118572369
2-(2,5-dichloro-4-oxoquinazolin-3-yl)acetic acid
CID 117263802
5-chloro-2-ethyl-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one
CID 144977778
[[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid
CID 118574010
5-chloro-3-cyclopentyl-2-(4-methylpentan-2-yl)quinazolin-4-one
CID 123674894
tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118578181
[1-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]pyrrolidin-3-yl]carbamic acid
CID 118578192
tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate
CID 154441395

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid?
The IUPAC name of [5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid (CID 175511948) is [5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid.
What is the SMILES notation for [5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid?
The canonical SMILES for [5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid is O=C(O)Nc1nc2cccc(Cl)c2c(=O)n1C1CC(F)(CO)C1.
What is the InChIKey of [5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid?
The InChIKey is LKBNXGFWYIUMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O4/c15-8-2-1-3-9-10(8)11(21)19(12(17-9)18-13(22)23)7-4-14(16,5-7)6-20/h1-3,7,20H,4-6H2,(H,17,18)(H,22,23).
What are the key properties of [5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid?
[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid has a molecular weight of 341.73 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid is sourced from PubChem (CID 175511948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).