(12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide

C20H21N3O2 — CID 23729705

IUPAC(12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
SMILESCNC(=O)c1cn2c(C)c(C)nc2c2c1CC[C@@H](c1ccccc1)O2
InChIInChI=1S/C20H21N3O2/c1-12-13(2)23-11-16(20(24)21-3)15-9-10-17(14-7-5-4-6-8-14)25-18(15)19(23)22-12/h4-8,11,17H,9-10H2,1-3H3,(H,21,24)/t17-/m0/s1
InChIKeyAZGQONMMIOXCFS-KRWDZBQOSA-N
MW335.41 g/mol
LogP3.38
Rot. Bonds2

About (12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide

(12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide (PubChem CID 23729705) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide.

Molecular Properties

Compound Name(12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
PubChem CID23729705
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
SMILESCNC(=O)c1cn2c(C)c(C)nc2c2c1CC[C@@H](c1ccccc1)O2
InChIInChI=1S/C20H21N3O2/c1-12-13(2)23-11-16(20(24)21-3)15-9-10-17(14-7-5-4-6-8-14)25-18(15)19(23)22-12/h4-8,11,17H,9-10H2,1-3H3,(H,21,24)/t17-/m0/s1
InChIKeyAZGQONMMIOXCFS-KRWDZBQOSA-N
XLogP3.38
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The IUPAC name of (12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide (CID 23729705) is (12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide.
What is the SMILES notation for (12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The canonical SMILES for (12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide is CNC(=O)c1cn2c(C)c(C)nc2c2c1CC[C@@H](c1ccccc1)O2.
What is the InChIKey of (12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The InChIKey is AZGQONMMIOXCFS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-12-13(2)23-11-16(20(24)21-3)15-9-10-17(14-7-5-4-6-8-14)25-18(15)19(23)22-12/h4-8,11,17H,9-10H2,1-3H3,(H,21,24)/t17-/m0/s1.
What are the key properties of (12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
(12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-N,4,5-trimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide is sourced from PubChem (CID 23729705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).