5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide

C20H17F2N5O4 — CID 130299302

IUPAC5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1nnc(C(F)(F)c2ccccc2)o1
InChIInChI=1S/C20H17F2N5O4/c1-11-14(18(29)27(2)15-13(30-11)9-6-10-23-15)24-16(28)17-25-26-19(31-17)20(21,22)12-7-4-3-5-8-12/h3-11,14H,1-2H3,(H,24,28)/t11-,14+/m1/s1
InChIKeyDGTHANWMJCSQSZ-RISCZKNCSA-N
MW429.38 g/mol
LogP2.15
Rot. Bonds4

About 5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide

5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 130299302) has the molecular formula C20H17F2N5O4 and a molecular weight of 429.38 g/mol. Its IUPAC name is 5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID130299302
Molecular FormulaC20H17F2N5O4
Molecular Weight429.38 g/mol
Exact Mass429.12
IUPAC Name5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESC[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1nnc(C(F)(F)c2ccccc2)o1
InChIInChI=1S/C20H17F2N5O4/c1-11-14(18(29)27(2)15-13(30-11)9-6-10-23-15)24-16(28)17-25-26-19(31-17)20(21,22)12-7-4-3-5-8-12/h3-11,14H,1-2H3,(H,24,28)/t11-,14+/m1/s1
InChIKeyDGTHANWMJCSQSZ-RISCZKNCSA-N
XLogP2.15
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide with MolForge

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Related Compounds

Eclitasertib
CID 130298939
2-Phenyl-5-trifluoromethyl-oxazole-4-carboxylic acid {6-[(2-methoxy-acetyl)-methyl-amino]-pyridin-3-yl}-amide
CID 57398505
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 130299310
5-benzyl-N-[(3R)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130314182
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 145975397
4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299001
1-benzyl-5-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299023
N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide
CID 130299200
1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299232
4-fluoro-1-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299264
4-fluoro-1-[(2-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299286
5-fluoro-1-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299289

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide (CID 130299302) is 5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide is C[C@H]1Oc2cccnc2N(C)C(=O)[C@H]1NC(=O)c1nnc(C(F)(F)c2ccccc2)o1.
What is the InChIKey of 5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is DGTHANWMJCSQSZ-RISCZKNCSA-N. The full InChI is InChI=1S/C20H17F2N5O4/c1-11-14(18(29)27(2)15-13(30-11)9-6-10-23-15)24-16(28)17-25-26-19(31-17)20(21,22)12-7-4-3-5-8-12/h3-11,14H,1-2H3,(H,24,28)/t11-,14+/m1/s1.
What are the key properties of 5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 429.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro(phenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 130299302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).