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

C32H28FN3O3 — CID 166626460

IUPAC(5S,8aR)-N-[(4-fluorophenyl)methyl]-3-oxo-1,1,5-triphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1C[C@H](c2ccccc2)N2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1
InChIInChI=1S/C32H28FN3O3/c33-27-18-16-23(17-19-27)20-34-30(37)35-21-28(24-10-4-1-5-11-24)36-29(22-35)32(39-31(36)38,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-19,28-29H,20-22H2,(H,34,37)/t28-,29-/m1/s1
InChIKeyNSEHGYKYTPIANE-FQLXRVMXSA-N
MW521.59 g/mol
LogP5.86
Rot. Bonds5

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

(5S,8aR)-N-[(4-fluorophenyl)methyl]-3-oxo-1,1,5-triphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (PubChem CID 166626460) has the molecular formula C32H28FN3O3 and a molecular weight of 521.59 g/mol. Its IUPAC name is (5S,8aR)-N-[(4-fluorophenyl)methyl]-3-oxo-1,1,5-triphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(5S,8aR)-N-[(4-fluorophenyl)methyl]-3-oxo-1,1,5-triphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
PubChem CID166626460
Molecular FormulaC32H28FN3O3
Molecular Weight521.59 g/mol
Exact Mass521.21
IUPAC Name(5S,8aR)-N-[(4-fluorophenyl)methyl]-3-oxo-1,1,5-triphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1C[C@H](c2ccccc2)N2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1
InChIInChI=1S/C32H28FN3O3/c33-27-18-16-23(17-19-27)20-34-30(37)35-21-28(24-10-4-1-5-11-24)36-29(22-35)32(39-31(36)38,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-19,28-29H,20-22H2,(H,34,37)/t28-,29-/m1/s1
InChIKeyNSEHGYKYTPIANE-FQLXRVMXSA-N
XLogP5.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,8aR)-N-[(4-fluorophenyl)methyl]-3-oxo-1,1,5-triphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The IUPAC name of (5S,8aR)-N-[(4-fluorophenyl)methyl]-3-oxo-1,1,5-triphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (CID 166626460) is (5S,8aR)-N-[(4-fluorophenyl)methyl]-3-oxo-1,1,5-triphenyl-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]-3-oxo-1,1,5-triphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The canonical SMILES for (5S,8aR)-N-[(4-fluorophenyl)methyl]-3-oxo-1,1,5-triphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is O=C(NCc1ccc(F)cc1)N1C[C@H](c2ccccc2)N2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1.
What is the InChIKey of (5S,8aR)-N-[(4-fluorophenyl)methyl]-3-oxo-1,1,5-triphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The InChIKey is NSEHGYKYTPIANE-FQLXRVMXSA-N. The full InChI is InChI=1S/C32H28FN3O3/c33-27-18-16-23(17-19-27)20-34-30(37)35-21-28(24-10-4-1-5-11-24)36-29(22-35)32(39-31(36)38,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-19,28-29H,20-22H2,(H,34,37)/t28-,29-/m1/s1.
What are the key properties of (5S,8aR)-N-[(4-fluorophenyl)methyl]-3-oxo-1,1,5-triphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
(5S,8aR)-N-[(4-fluorophenyl)methyl]-3-oxo-1,1,5-triphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide has a molecular weight of 521.59 g/mol, XLogP of 5.86, 5 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]-3-oxo-1,1,5-triphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is sourced from PubChem (CID 166626460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).