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

C25H23N3O2 — CID 23730398

IUPAC4,5-dimethyl-N,12-diphenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
SMILESCc1nc2c3c(c(C(=O)Nc4ccccc4)cn2c1C)CCC(c1ccccc1)O3
InChIInChI=1S/C25H23N3O2/c1-16-17(2)28-15-21(25(29)27-19-11-7-4-8-12-19)20-13-14-22(18-9-5-3-6-10-18)30-23(20)24(28)26-16/h3-12,15,22H,13-14H2,1-2H3,(H,27,29)
InChIKeyIHKXLAGGBFNSGG-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.27
Rot. Bonds3

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

4,5-dimethyl-N,12-diphenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide (PubChem CID 23730398) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4,5-dimethyl-N,12-diphenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-N,12-diphenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
PubChem CID23730398
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name4,5-dimethyl-N,12-diphenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
SMILESCc1nc2c3c(c(C(=O)Nc4ccccc4)cn2c1C)CCC(c1ccccc1)O3
InChIInChI=1S/C25H23N3O2/c1-16-17(2)28-15-21(25(29)27-19-11-7-4-8-12-19)20-13-14-22(18-9-5-3-6-10-18)30-23(20)24(28)26-16/h3-12,15,22H,13-14H2,1-2H3,(H,27,29)
InChIKeyIHKXLAGGBFNSGG-UHFFFAOYSA-N
XLogP5.27
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,5-dimethyl-N,12-diphenyl-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 4,5-dimethyl-N,12-diphenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The IUPAC name of 4,5-dimethyl-N,12-diphenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide (CID 23730398) is 4,5-dimethyl-N,12-diphenyl-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 4,5-dimethyl-N,12-diphenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The canonical SMILES for 4,5-dimethyl-N,12-diphenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide is Cc1nc2c3c(c(C(=O)Nc4ccccc4)cn2c1C)CCC(c1ccccc1)O3.
What is the InChIKey of 4,5-dimethyl-N,12-diphenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The InChIKey is IHKXLAGGBFNSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-16-17(2)28-15-21(25(29)27-19-11-7-4-8-12-19)20-13-14-22(18-9-5-3-6-10-18)30-23(20)24(28)26-16/h3-12,15,22H,13-14H2,1-2H3,(H,27,29).
What are the key properties of 4,5-dimethyl-N,12-diphenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
4,5-dimethyl-N,12-diphenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N,12-diphenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide is sourced from PubChem (CID 23730398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).