11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one

C23H18N4O — CID 1325281

IUPAC11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one
SMILESCc1c2cnc3nn(-c4ccccc4)c(=O)c-3cc2c(C)n1-c1ccccc1
InChIInChI=1S/C23H18N4O/c1-15-19-13-20-22(25-27(23(20)28)18-11-7-4-8-12-18)24-14-21(19)16(2)26(15)17-9-5-3-6-10-17/h3-14H,1-2H3
InChIKeyWMPVSKKZPHZYNR-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.29
Rot. Bonds2

About 11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one

11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one (PubChem CID 1325281) has the molecular formula C23H18N4O and a molecular weight of 366.42 g/mol. Its IUPAC name is 11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one.

Molecular Properties

Compound Name11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one
PubChem CID1325281
Molecular FormulaC23H18N4O
Molecular Weight366.42 g/mol
Exact Mass366.15
IUPAC Name11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one
SMILESCc1c2cnc3nn(-c4ccccc4)c(=O)c-3cc2c(C)n1-c1ccccc1
InChIInChI=1S/C23H18N4O/c1-15-19-13-20-22(25-27(23(20)28)18-11-7-4-8-12-18)24-14-21(19)16(2)26(15)17-9-5-3-6-10-17/h3-14H,1-2H3
InChIKeyWMPVSKKZPHZYNR-UHFFFAOYSA-N
XLogP4.29
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one with MolForge

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Related Compounds

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CID 6381580
CID 6381580
(Z)-3-methyl-1-phenyl-4-((1,2,5-trimethyl-1H-pyrrol-3-yl)methylene)-1H-pyrazol-5(4H)-one
CID 875502
5,6,7-trimethyl-2-phenyl-2,6-dihydro-3H-pyrazolo[3,4-b]pyrrolo[3,4-e]azepin-3-one
CID 752633
N-benzyl-4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-methylbutanamide
CID 6623538
(4Z)-5-amino-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one
CID 164670213
4-({2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 1231156
6-(2-Fluorophenyl)-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 166126778
3-(3-Fluorophenyl)-5,7-dimethyl-6-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 170983220
3-(4-Fluorophenyl)-5,7-dimethyl-6-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 170983348
3-(2-Fluorophenyl)-5,7-dimethyl-6-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 170983372
5-methyl-2-phenyl-4-[(1-phenyl-1H-pyrrol-2-yl)methylene]-2,4-dihydro-3H-pyrazol-3-one
CID 6525653

Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one?
The IUPAC name of 11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one (CID 1325281) is 11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one.
What is the SMILES notation for 11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one?
The canonical SMILES for 11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one is Cc1c2cnc3nn(-c4ccccc4)c(=O)c-3cc2c(C)n1-c1ccccc1.
What is the InChIKey of 11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one?
The InChIKey is WMPVSKKZPHZYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O/c1-15-19-13-20-22(25-27(23(20)28)18-11-7-4-8-12-18)24-14-21(19)16(2)26(15)17-9-5-3-6-10-17/h3-14H,1-2H3.
What are the key properties of 11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one?
11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one has a molecular weight of 366.42 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-5,12-diphenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one is sourced from PubChem (CID 1325281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).