1,1-dicyclohexyl-N-(2,4-difluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

C25H33F2N3O3 — CID 23122009

IUPAC1,1-dicyclohexyl-N-(2,4-difluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCN2C(=O)OC(C3CCCCC3)(C3CCCCC3)C2C1
InChIInChI=1S/C25H33F2N3O3/c26-19-11-12-21(20(27)15-19)28-23(31)29-13-14-30-22(16-29)25(33-24(30)32,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h11-12,15,17-18,22H,1-10,13-14,16H2,(H,28,31)
InChIKeyNTDCKMIEJSNDBV-UHFFFAOYSA-N
MW461.55 g/mol
LogP5.53
Rot. Bonds3

About 1,1-dicyclohexyl-N-(2,4-difluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

1,1-dicyclohexyl-N-(2,4-difluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (PubChem CID 23122009) has the molecular formula C25H33F2N3O3 and a molecular weight of 461.55 g/mol. Its IUPAC name is 1,1-dicyclohexyl-N-(2,4-difluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name1,1-dicyclohexyl-N-(2,4-difluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
PubChem CID23122009
Molecular FormulaC25H33F2N3O3
Molecular Weight461.55 g/mol
Exact Mass461.25
IUPAC Name1,1-dicyclohexyl-N-(2,4-difluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCN2C(=O)OC(C3CCCCC3)(C3CCCCC3)C2C1
InChIInChI=1S/C25H33F2N3O3/c26-19-11-12-21(20(27)15-19)28-23(31)29-13-14-30-22(16-29)25(33-24(30)32,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h11-12,15,17-18,22H,1-10,13-14,16H2,(H,28,31)
InChIKeyNTDCKMIEJSNDBV-UHFFFAOYSA-N
XLogP5.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-difluorophenyl)-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 23121884
(3R)-3-amino-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 102984073
N-(2,4-difluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
CID 72933025
methyl 1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78915679
N-(2,4-difluorophenyl)-4-(morpholine-4-carbonyl)piperazine-1-carboxamide
CID 51307317
4-(2-aminoethyl)-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 56773384
N-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxamide
CID 60819455
1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140
4-(1-aminoethyl)-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 63595164
1-N-(2,4-difluorophenyl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 42695569
N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 43288448
(4S)-N-(2,4-difluorophenyl)-4-(dimethylamino)azepane-1-carboxamide
CID 95723660

Frequently Asked Questions

What is the IUPAC name of 1,1-dicyclohexyl-N-(2,4-difluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The IUPAC name of 1,1-dicyclohexyl-N-(2,4-difluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (CID 23122009) is 1,1-dicyclohexyl-N-(2,4-difluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.
What is the SMILES notation for 1,1-dicyclohexyl-N-(2,4-difluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The canonical SMILES for 1,1-dicyclohexyl-N-(2,4-difluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is O=C(Nc1ccc(F)cc1F)N1CCN2C(=O)OC(C3CCCCC3)(C3CCCCC3)C2C1.
What is the InChIKey of 1,1-dicyclohexyl-N-(2,4-difluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The InChIKey is NTDCKMIEJSNDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3O3/c26-19-11-12-21(20(27)15-19)28-23(31)29-13-14-30-22(16-29)25(33-24(30)32,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h11-12,15,17-18,22H,1-10,13-14,16H2,(H,28,31).
What are the key properties of 1,1-dicyclohexyl-N-(2,4-difluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
1,1-dicyclohexyl-N-(2,4-difluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide has a molecular weight of 461.55 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclohexyl-N-(2,4-difluorophenyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is sourced from PubChem (CID 23122009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).