3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one

C17H16F2N2O2 — CID 166324521

IUPAC3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one
SMILESO=C(CCn1cnc2c(c1=O)CCCC2)c1ccc(F)cc1F
InChIInChI=1S/C17H16F2N2O2/c18-11-5-6-12(14(19)9-11)16(22)7-8-21-10-20-15-4-2-1-3-13(15)17(21)23/h5-6,9-10H,1-4,7-8H2
InChIKeyRELCUEAOYXZNJS-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.67
Rot. Bonds4

About 3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one

3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one (PubChem CID 166324521) has the molecular formula C17H16F2N2O2 and a molecular weight of 318.32 g/mol. Its IUPAC name is 3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one
PubChem CID166324521
Molecular FormulaC17H16F2N2O2
Molecular Weight318.32 g/mol
Exact Mass318.12
IUPAC Name3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one
SMILESO=C(CCn1cnc2c(c1=O)CCCC2)c1ccc(F)cc1F
InChIInChI=1S/C17H16F2N2O2/c18-11-5-6-12(14(19)9-11)16(22)7-8-21-10-20-15-4-2-1-3-13(15)17(21)23/h5-6,9-10H,1-4,7-8H2
InChIKeyRELCUEAOYXZNJS-UHFFFAOYSA-N
XLogP2.67
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-(2,4-difluorophenyl)-3-oxopropyl]-3-ethyltriazolo[4,5-d]pyrimidin-7-one
CID 166324523
3-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 99827301
2,4-difluoro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280389
2-(benzimidazol-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 43612592
3-(7-fluoro-4-oxoquinazolin-3-yl)propanoic acid
CID 112707958
N-(5-fluoro-2-methylphenyl)-3-(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)propanamide
CID 91890245
1-(2,4-difluorophenyl)-2-piperidin-1-ylethanone
CID 43227135
2-(1-aminocyclobutyl)-1-(2,4-difluorophenyl)ethanone
CID 116591215
3-[2-(2,4-difluorophenyl)-2-oxoethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 17423371
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
1-[2-(2,4-difluorophenyl)-2-oxoethyl]-5-methylpyrimidin-2-one
CID 55164000
1-(2,4-difluorophenyl)dodecan-1-one
CID 65448734

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of 3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one (CID 166324521) is 3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for 3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for 3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one is O=C(CCn1cnc2c(c1=O)CCCC2)c1ccc(F)cc1F.
What is the InChIKey of 3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The InChIKey is RELCUEAOYXZNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2/c18-11-5-6-12(14(19)9-11)16(22)7-8-21-10-20-15-4-2-1-3-13(15)17(21)23/h5-6,9-10H,1-4,7-8H2.
What are the key properties of 3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one?
3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one has a molecular weight of 318.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-difluorophenyl)-3-oxopropyl]-5,6,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 166324521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).