3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid

C18H14F3N3O3 — CID 90236714

IUPAC3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid
SMILESO=C(O)NCCCc1nc2c(F)ccc(F)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C18H14F3N3O3/c19-10-3-1-4-11(9-10)24-14(5-2-8-22-18(26)27)23-16-13(21)7-6-12(20)15(16)17(24)25/h1,3-4,6-7,9,22H,2,5,8H2,(H,26,27)
InChIKeyPKXAQVREMHQSPZ-UHFFFAOYSA-N
MW377.32 g/mol
LogP3.00
Rot. Bonds5

About 3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid

3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid (PubChem CID 90236714) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is 3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid.

Molecular Properties

Compound Name3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid
PubChem CID90236714
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC Name3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid
SMILESO=C(O)NCCCc1nc2c(F)ccc(F)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C18H14F3N3O3/c19-10-3-1-4-11(9-10)24-14(5-2-8-22-18(26)27)23-16-13(21)7-6-12(20)15(16)17(24)25/h1,3-4,6-7,9,22H,2,5,8H2,(H,26,27)
InChIKeyPKXAQVREMHQSPZ-UHFFFAOYSA-N
XLogP3.00
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-ethyl-3-(3-fluorophenyl)-8-methylquinazolin-4-one
CID 145212727
tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 137476613
tert-butyl N-[2-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90236466
tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90237181
2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90236900
1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea
CID 118571313
2-[5-chloro-3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90237261
ethane;8-fluoro-2-(3-fluorophenyl)-3-methylisoquinolin-1-one
CID 144810862
3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile
CID 90236958
2-(4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 122540146
2-(2-chloroethyl)-4-fluoro-1-(3-fluorophenyl)benzimidazole
CID 60790473
2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one
CID 90237391

Frequently Asked Questions

What is the IUPAC name of 3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid?
The IUPAC name of 3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid (CID 90236714) is 3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid.
What is the SMILES notation for 3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid?
The canonical SMILES for 3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid is O=C(O)NCCCc1nc2c(F)ccc(F)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid?
The InChIKey is PKXAQVREMHQSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c19-10-3-1-4-11(9-10)24-14(5-2-8-22-18(26)27)23-16-13(21)7-6-12(20)15(16)17(24)25/h1,3-4,6-7,9,22H,2,5,8H2,(H,26,27).
What are the key properties of 3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid?
3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid has a molecular weight of 377.32 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid is sourced from PubChem (CID 90236714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).