3-acetyl-5-cyclopropyl-4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one

C23H24F2N2O2 — CID 20709276

IUPAC3-acetyl-5-cyclopropyl-4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one
SMILESCC(=O)N1C(=O)N(C(C)c2ccccc2)CC(C2CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C23H24F2N2O2/c1-14(16-6-4-3-5-7-16)26-13-19(17-8-9-17)22(27(15(2)28)23(26)29)18-10-11-20(24)21(25)12-18/h3-7,10-12,14,17,19,22H,8-9,13H2,1-2H3
InChIKeyBZFLDIDOSGHAIN-UHFFFAOYSA-N
MW398.45 g/mol
LogP5.08
Rot. Bonds4

About 3-acetyl-5-cyclopropyl-4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one

3-acetyl-5-cyclopropyl-4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one (PubChem CID 20709276) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is 3-acetyl-5-cyclopropyl-4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name3-acetyl-5-cyclopropyl-4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one
PubChem CID20709276
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name3-acetyl-5-cyclopropyl-4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one
SMILESCC(=O)N1C(=O)N(C(C)c2ccccc2)CC(C2CC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C23H24F2N2O2/c1-14(16-6-4-3-5-7-16)26-13-19(17-8-9-17)22(27(15(2)28)23(26)29)18-10-11-20(24)21(25)12-18/h3-7,10-12,14,17,19,22H,8-9,13H2,1-2H3
InChIKeyBZFLDIDOSGHAIN-UHFFFAOYSA-N
XLogP5.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one
CID 20709282
4-(3,4-difluorophenyl)-1-[(1R)-1-phenylethyl]-1,3-diazinan-2-one
CID 59975359
6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-(1-phenylethyl)-1,3-diazinane-1-carboxamide
CID 20709294
(6S)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxamide;hydrochloride
CID 70237886
1-[1-(3,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82123538
1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470556
(1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 102533006
(3S)-3-[(2,6-difluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 59741145
4-methyl-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 53382448
(3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 118420929
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447
S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-cyclopropyl-4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one?
The IUPAC name of 3-acetyl-5-cyclopropyl-4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one (CID 20709276) is 3-acetyl-5-cyclopropyl-4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 3-acetyl-5-cyclopropyl-4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one?
The canonical SMILES for 3-acetyl-5-cyclopropyl-4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one is CC(=O)N1C(=O)N(C(C)c2ccccc2)CC(C2CC2)C1c1ccc(F)c(F)c1.
What is the InChIKey of 3-acetyl-5-cyclopropyl-4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one?
The InChIKey is BZFLDIDOSGHAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c1-14(16-6-4-3-5-7-16)26-13-19(17-8-9-17)22(27(15(2)28)23(26)29)18-10-11-20(24)21(25)12-18/h3-7,10-12,14,17,19,22H,8-9,13H2,1-2H3.
What are the key properties of 3-acetyl-5-cyclopropyl-4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one?
3-acetyl-5-cyclopropyl-4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one has a molecular weight of 398.45 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-cyclopropyl-4-(3,4-difluorophenyl)-1-(1-phenylethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 20709276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).