(12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide

C17H17N5O3 — CID 53242184

IUPAC(12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
SMILESCc1cc(NC(=O)c2ccc3cc4n(c3n2)[C@@H](C)[C@@H](C)NC4=O)no1
InChIInChI=1S/C17H17N5O3/c1-8-6-14(21-25-8)20-16(23)12-5-4-11-7-13-17(24)18-9(2)10(3)22(13)15(11)19-12/h4-7,9-10H,1-3H3,(H,18,24)(H,20,21,23)/t9-,10+/m1/s1
InChIKeyUJUORBDBVOLWSF-ZJUUUORDSA-N
MW339.36 g/mol
LogP2.28
Rot. Bonds2

About (12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide

(12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide (PubChem CID 53242184) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is (12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide.

Molecular Properties

Compound Name(12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
PubChem CID53242184
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name(12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
SMILESCc1cc(NC(=O)c2ccc3cc4n(c3n2)[C@@H](C)[C@@H](C)NC4=O)no1
InChIInChI=1S/C17H17N5O3/c1-8-6-14(21-25-8)20-16(23)12-5-4-11-7-13-17(24)18-9(2)10(3)22(13)15(11)19-12/h4-7,9-10H,1-3H3,(H,18,24)(H,20,21,23)/t9-,10+/m1/s1
InChIKeyUJUORBDBVOLWSF-ZJUUUORDSA-N
XLogP2.28
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
The IUPAC name of (12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide (CID 53242184) is (12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide.
What is the SMILES notation for (12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
The canonical SMILES for (12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide is Cc1cc(NC(=O)c2ccc3cc4n(c3n2)[C@@H](C)[C@@H](C)NC4=O)no1.
What is the InChIKey of (12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
The InChIKey is UJUORBDBVOLWSF-ZJUUUORDSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-8-6-14(21-25-8)20-16(23)12-5-4-11-7-13-17(24)18-9(2)10(3)22(13)15(11)19-12/h4-7,9-10H,1-3H3,(H,18,24)(H,20,21,23)/t9-,10+/m1/s1.
What are the key properties of (12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
(12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,13S)-12,13-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide is sourced from PubChem (CID 53242184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).