5-benzyl-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

C21H19N5O3 — CID 130313953

IUPAC5-benzyl-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(Cc3ccccc3)o2)[C@H]2C[C@H]2c2nccnc21
InChIInChI=1S/C21H19N5O3/c1-26-18-16(22-7-8-23-18)14-10-15(14)17(21(26)28)25-19(27)20-24-11-13(29-20)9-12-5-3-2-4-6-12/h2-8,11,14-15,17H,9-10H2,1H3,(H,25,27)/t14-,15+,17+/m1/s1
InChIKeyAPCGWGUWNLCHAM-VYDXJSESSA-N
MW389.42 g/mol
LogP1.93
Rot. Bonds4

About 5-benzyl-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-benzyl-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 130313953) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 5-benzyl-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-benzyl-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 CID130313953
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name5-benzyl-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(Cc3ccccc3)o2)[C@H]2C[C@H]2c2nccnc21
InChIInChI=1S/C21H19N5O3/c1-26-18-16(22-7-8-23-18)14-10-15(14)17(21(26)28)25-19(27)20-24-11-13(29-20)9-12-5-3-2-4-6-12/h2-8,11,14-15,17H,9-10H2,1H3,(H,25,27)/t14-,15+,17+/m1/s1
InChIKeyAPCGWGUWNLCHAM-VYDXJSESSA-N
XLogP1.93
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-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-benzyl-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-benzyl-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 130313953) is 5-benzyl-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-benzyl-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-benzyl-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(Cc3ccccc3)o2)[C@H]2C[C@H]2c2nccnc21.
What is the InChIKey of 5-benzyl-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 APCGWGUWNLCHAM-VYDXJSESSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-26-18-16(22-7-8-23-18)14-10-15(14)17(21(26)28)25-19(27)20-24-11-13(29-20)9-12-5-3-2-4-6-12/h2-8,11,14-15,17H,9-10H2,1H3,(H,25,27)/t14-,15+,17+/m1/s1.
What are the key properties of 5-benzyl-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-benzyl-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 389.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-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 130313953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).