5-[difluoro(phenyl)methyl]-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide

C21H17F2N5O3 — CID 130313967

IUPAC5-[difluoro(phenyl)methyl]-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncc(C(F)(F)c3ccccc3)o2)[C@H]2C[C@H]2c2nccnc21
InChIInChI=1S/C21H17F2N5O3/c1-28-17-15(24-7-8-25-17)12-9-13(12)16(20(28)30)27-18(29)19-26-10-14(31-19)21(22,23)11-5-3-2-4-6-11/h2-8,10,12-13,16H,9H2,1H3,(H,27,29)/t12-,13+,16+/m1/s1
InChIKeyHTHHIPJYWQNWDS-WWGRRREGSA-N
MW425.40 g/mol
LogP2.48
Rot. Bonds4

About 5-[difluoro(phenyl)methyl]-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide

5-[difluoro(phenyl)methyl]-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide (PubChem CID 130313967) has the molecular formula C21H17F2N5O3 and a molecular weight of 425.40 g/mol. Its IUPAC name is 5-[difluoro(phenyl)methyl]-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name5-[difluoro(phenyl)methyl]-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide
PubChem CID130313967
Molecular FormulaC21H17F2N5O3
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC Name5-[difluoro(phenyl)methyl]-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncc(C(F)(F)c3ccccc3)o2)[C@H]2C[C@H]2c2nccnc21
InChIInChI=1S/C21H17F2N5O3/c1-28-17-15(24-7-8-25-17)12-9-13(12)16(20(28)30)27-18(29)19-26-10-14(31-19)21(22,23)11-5-3-2-4-6-11/h2-8,10,12-13,16H,9H2,1H3,(H,27,29)/t12-,13+,16+/m1/s1
InChIKeyHTHHIPJYWQNWDS-WWGRRREGSA-N
XLogP2.48
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[difluoro(phenyl)methyl]-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[difluoro(phenyl)methyl]-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide?
The IUPAC name of 5-[difluoro(phenyl)methyl]-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide (CID 130313967) is 5-[difluoro(phenyl)methyl]-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 5-[difluoro(phenyl)methyl]-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide?
The canonical SMILES for 5-[difluoro(phenyl)methyl]-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncc(C(F)(F)c3ccccc3)o2)[C@H]2C[C@H]2c2nccnc21.
What is the InChIKey of 5-[difluoro(phenyl)methyl]-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide?
The InChIKey is HTHHIPJYWQNWDS-WWGRRREGSA-N. The full InChI is InChI=1S/C21H17F2N5O3/c1-28-17-15(24-7-8-25-17)12-9-13(12)16(20(28)30)27-18(29)19-26-10-14(31-19)21(22,23)11-5-3-2-4-6-11/h2-8,10,12-13,16H,9H2,1H3,(H,27,29)/t12-,13+,16+/m1/s1.
What are the key properties of 5-[difluoro(phenyl)methyl]-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide?
5-[difluoro(phenyl)methyl]-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide has a molecular weight of 425.40 g/mol, XLogP of 2.48, 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-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 130313967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).