5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-carboxamide

C22H21F2N5O3 — CID 130316978

IUPAC5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)c2ncc(C(F)(F)c3ccccc3)o2)C(=O)N(C)c2nccnc2[C@@H]1C
InChIInChI=1S/C22H21F2N5O3/c1-12-13(2)17(21(31)29(3)18-16(12)25-9-10-26-18)28-19(30)20-27-11-15(32-20)22(23,24)14-7-5-4-6-8-14/h4-13,17H,1-3H3,(H,28,30)/t12-,13+,17+/m1/s1
InChIKeyGPVJSHRYURQVEE-IGCXYCKISA-N
MW441.44 g/mol
LogP3.12
Rot. Bonds4

About 5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-carboxamide

5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-carboxamide (PubChem CID 130316978) has the molecular formula C22H21F2N5O3 and a molecular weight of 441.44 g/mol. Its IUPAC name is 5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-carboxamide
PubChem CID130316978
Molecular FormulaC22H21F2N5O3
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-carboxamide
SMILESC[C@@H]1[C@H](NC(=O)c2ncc(C(F)(F)c3ccccc3)o2)C(=O)N(C)c2nccnc2[C@@H]1C
InChIInChI=1S/C22H21F2N5O3/c1-12-13(2)17(21(31)29(3)18-16(12)25-9-10-26-18)28-19(30)20-27-11-15(32-20)22(23,24)14-7-5-4-6-8-14/h4-13,17H,1-3H3,(H,28,30)/t12-,13+,17+/m1/s1
InChIKeyGPVJSHRYURQVEE-IGCXYCKISA-N
XLogP3.12
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-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 5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-carboxamide (CID 130316978) is 5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-carboxamide is C[C@@H]1[C@H](NC(=O)c2ncc(C(F)(F)c3ccccc3)o2)C(=O)N(C)c2nccnc2[C@@H]1C.
What is the InChIKey of 5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-carboxamide?
The InChIKey is GPVJSHRYURQVEE-IGCXYCKISA-N. The full InChI is InChI=1S/C22H21F2N5O3/c1-12-13(2)17(21(31)29(3)18-16(12)25-9-10-26-18)28-19(30)20-27-11-15(32-20)22(23,24)14-7-5-4-6-8-14/h4-13,17H,1-3H3,(H,28,30)/t12-,13+,17+/m1/s1.
What are the key properties of 5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-carboxamide?
5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro(phenyl)methyl]-N-[(7S,8S,9R)-5,8,9-trimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 130316978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).