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

C23H21N5O3 — CID 53242210

IUPAC(12R,13S)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
SMILESC[C@H]1NC(=O)c2cc3ccc(C(=O)Nc4cc(Cc5ccccc5)on4)nc3n2[C@H]1C
InChIInChI=1S/C23H21N5O3/c1-13-14(2)28-19(23(30)24-13)11-16-8-9-18(25-21(16)28)22(29)26-20-12-17(31-27-20)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,24,30)(H,26,27,29)/t13-,14+/m1/s1
InChIKeyKMZHUPNJAVFPRF-KGLIPLIRSA-N
MW415.45 g/mol
LogP3.56
Rot. Bonds4

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

(12R,13S)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide (PubChem CID 53242210) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is (12R,13S)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-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)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
PubChem CID53242210
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name(12R,13S)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
SMILESC[C@H]1NC(=O)c2cc3ccc(C(=O)Nc4cc(Cc5ccccc5)on4)nc3n2[C@H]1C
InChIInChI=1S/C23H21N5O3/c1-13-14(2)28-19(23(30)24-13)11-16-8-9-18(25-21(16)28)22(29)26-20-12-17(31-27-20)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,24,30)(H,26,27,29)/t13-,14+/m1/s1
InChIKeyKMZHUPNJAVFPRF-KGLIPLIRSA-N
XLogP3.56
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (12R,13S)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-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)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-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)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide (CID 53242210) is (12R,13S)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-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)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-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)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide is C[C@H]1NC(=O)c2cc3ccc(C(=O)Nc4cc(Cc5ccccc5)on4)nc3n2[C@H]1C.
What is the InChIKey of (12R,13S)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
The InChIKey is KMZHUPNJAVFPRF-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-13-14(2)28-19(23(30)24-13)11-16-8-9-18(25-21(16)28)22(29)26-20-12-17(31-27-20)10-15-6-4-3-5-7-15/h3-9,11-14H,10H2,1-2H3,(H,24,30)(H,26,27,29)/t13-,14+/m1/s1.
What are the key properties of (12R,13S)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
(12R,13S)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-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 415.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,13S)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-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 53242210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).