(5S,8aR)-N-[(4-fluorophenyl)methyl]-5-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

C27H26FN3O3 — CID 166629397

IUPAC(5S,8aR)-N-[(4-fluorophenyl)methyl]-5-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESC[C@H]1CN(C(=O)NCc2ccc(F)cc2)C[C@H]2N1C(=O)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26FN3O3/c1-19-17-30(25(32)29-16-20-12-14-23(28)15-13-20)18-24-27(34-26(33)31(19)24,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19,24H,16-18H2,1H3,(H,29,32)/t19-,24+/m0/s1
InChIKeyJFZDWHROHBVMMQ-YADARESESA-N
MW459.52 g/mol
LogP4.50
Rot. Bonds4

About (5S,8aR)-N-[(4-fluorophenyl)methyl]-5-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

(5S,8aR)-N-[(4-fluorophenyl)methyl]-5-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (PubChem CID 166629397) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is (5S,8aR)-N-[(4-fluorophenyl)methyl]-5-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(5S,8aR)-N-[(4-fluorophenyl)methyl]-5-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
PubChem CID166629397
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name(5S,8aR)-N-[(4-fluorophenyl)methyl]-5-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESC[C@H]1CN(C(=O)NCc2ccc(F)cc2)C[C@H]2N1C(=O)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26FN3O3/c1-19-17-30(25(32)29-16-20-12-14-23(28)15-13-20)18-24-27(34-26(33)31(19)24,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19,24H,16-18H2,1H3,(H,29,32)/t19-,24+/m0/s1
InChIKeyJFZDWHROHBVMMQ-YADARESESA-N
XLogP4.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,8aR)-N-[(4-fluorophenyl)methyl]-5-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The IUPAC name of (5S,8aR)-N-[(4-fluorophenyl)methyl]-5-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (CID 166629397) is (5S,8aR)-N-[(4-fluorophenyl)methyl]-5-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.
What is the SMILES notation for (5S,8aR)-N-[(4-fluorophenyl)methyl]-5-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The canonical SMILES for (5S,8aR)-N-[(4-fluorophenyl)methyl]-5-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is C[C@H]1CN(C(=O)NCc2ccc(F)cc2)C[C@H]2N1C(=O)OC2(c1ccccc1)c1ccccc1.
What is the InChIKey of (5S,8aR)-N-[(4-fluorophenyl)methyl]-5-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The InChIKey is JFZDWHROHBVMMQ-YADARESESA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-19-17-30(25(32)29-16-20-12-14-23(28)15-13-20)18-24-27(34-26(33)31(19)24,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19,24H,16-18H2,1H3,(H,29,32)/t19-,24+/m0/s1.
What are the key properties of (5S,8aR)-N-[(4-fluorophenyl)methyl]-5-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
(5S,8aR)-N-[(4-fluorophenyl)methyl]-5-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8aR)-N-[(4-fluorophenyl)methyl]-5-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is sourced from PubChem (CID 166629397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).