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

C27H26FN3O3 — CID 44560982

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C27H26FN3O3/c1-29(18-20-12-14-23(28)15-13-20)25(32)30-16-17-31-24(19-30)27(34-26(31)33,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24H,16-19H2,1H3
InChIKeyQEXKXDOIZQQGDC-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.46
Rot. Bonds4

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

N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (PubChem CID 44560982) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
PubChem CID44560982
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C27H26FN3O3/c1-29(18-20-12-14-23(28)15-13-20)25(32)30-16-17-31-24(19-30)27(34-26(31)33,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24H,16-19H2,1H3
InChIKeyQEXKXDOIZQQGDC-UHFFFAOYSA-N
XLogP4.46
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (CID 44560982) is N-[(4-fluorophenyl)methyl]-N-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 N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is CN(Cc1ccc(F)cc1)C(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The InChIKey is QEXKXDOIZQQGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-29(18-20-12-14-23(28)15-13-20)25(32)30-16-17-31-24(19-30)27(34-26(31)33,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24H,16-19H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
N-[(4-fluorophenyl)methyl]-N-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 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-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 44560982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).