6-methyl-4-phenyl-11-(2-phenylethyl)-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one

C23H20N4O2 — CID 95856088

IUPAC6-methyl-4-phenyl-11-(2-phenylethyl)-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one
SMILESCc1nn(-c2ccccc2)c2nc3c(cc12)CN(CCc1ccccc1)C(=O)O3
InChIInChI=1S/C23H20N4O2/c1-16-20-14-18-15-26(13-12-17-8-4-2-5-9-17)23(28)29-22(18)24-21(20)27(25-16)19-10-6-3-7-11-19/h2-11,14H,12-13,15H2,1H3
InChIKeyOZCUREGADMUMOC-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.29
Rot. Bonds4

About 6-methyl-4-phenyl-11-(2-phenylethyl)-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one

6-methyl-4-phenyl-11-(2-phenylethyl)-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one (PubChem CID 95856088) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 6-methyl-4-phenyl-11-(2-phenylethyl)-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one.

Molecular Properties

Compound Name6-methyl-4-phenyl-11-(2-phenylethyl)-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one
PubChem CID95856088
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name6-methyl-4-phenyl-11-(2-phenylethyl)-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one
SMILESCc1nn(-c2ccccc2)c2nc3c(cc12)CN(CCc1ccccc1)C(=O)O3
InChIInChI=1S/C23H20N4O2/c1-16-20-14-18-15-26(13-12-17-8-4-2-5-9-17)23(28)29-22(18)24-21(20)27(25-16)19-10-6-3-7-11-19/h2-11,14H,12-13,15H2,1H3
InChIKeyOZCUREGADMUMOC-UHFFFAOYSA-N
XLogP4.29
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-phenyl-11-(2-phenylethyl)-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one?
The IUPAC name of 6-methyl-4-phenyl-11-(2-phenylethyl)-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one (CID 95856088) is 6-methyl-4-phenyl-11-(2-phenylethyl)-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one.
What is the SMILES notation for 6-methyl-4-phenyl-11-(2-phenylethyl)-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one?
The canonical SMILES for 6-methyl-4-phenyl-11-(2-phenylethyl)-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one is Cc1nn(-c2ccccc2)c2nc3c(cc12)CN(CCc1ccccc1)C(=O)O3.
What is the InChIKey of 6-methyl-4-phenyl-11-(2-phenylethyl)-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one?
The InChIKey is OZCUREGADMUMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-16-20-14-18-15-26(13-12-17-8-4-2-5-9-17)23(28)29-22(18)24-21(20)27(25-16)19-10-6-3-7-11-19/h2-11,14H,12-13,15H2,1H3.
What are the key properties of 6-methyl-4-phenyl-11-(2-phenylethyl)-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one?
6-methyl-4-phenyl-11-(2-phenylethyl)-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one has a molecular weight of 384.44 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-phenyl-11-(2-phenylethyl)-13-oxa-2,4,5,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraen-12-one is sourced from PubChem (CID 95856088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).