12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one

C21H18N6O — CID 139516105

IUPAC12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
SMILESCc1ccccc1N1C(=O)c2cnc(Nc3ccccc3)nc2N2CCN=C21
InChIInChI=1S/C21H18N6O/c1-14-7-5-6-10-17(14)27-19(28)16-13-23-20(24-15-8-3-2-4-9-15)25-18(16)26-12-11-22-21(26)27/h2-10,13H,11-12H2,1H3,(H,23,24,25)
InChIKeyBHZQZSNXFSUKSR-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.37
Rot. Bonds3

About 12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one

12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one (PubChem CID 139516105) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one.

Molecular Properties

Compound Name12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
PubChem CID139516105
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
SMILESCc1ccccc1N1C(=O)c2cnc(Nc3ccccc3)nc2N2CCN=C21
InChIInChI=1S/C21H18N6O/c1-14-7-5-6-10-17(14)27-19(28)16-13-23-20(24-15-8-3-2-4-9-15)25-18(16)26-12-11-22-21(26)27/h2-10,13H,11-12H2,1H3,(H,23,24,25)
InChIKeyBHZQZSNXFSUKSR-UHFFFAOYSA-N
XLogP3.37
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one with MolForge

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Related Compounds

7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503259
12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503311
12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503297
7-(2-chloro-6-fluorophenyl)-12-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503161
7-(2-chloro-6-fluorophenyl)-12-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoro-5-methylanilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503346
7-(2-chloro-6-fluorophenyl)-12-[3-chloro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503253
7-(2,6-dichlorophenyl)-12-[3-fluoro-5-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503274
7-(2-chloro-6-fluorophenyl)-12-[3-chloro-5-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503332
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
CID 129162811
2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one
CID 134131474
CID 70880907
CID 70880907
2-anilino-8-ethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 18375160

Frequently Asked Questions

What is the IUPAC name of 12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one?
The IUPAC name of 12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one (CID 139516105) is 12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one.
What is the SMILES notation for 12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one?
The canonical SMILES for 12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one is Cc1ccccc1N1C(=O)c2cnc(Nc3ccccc3)nc2N2CCN=C21.
What is the InChIKey of 12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one?
The InChIKey is BHZQZSNXFSUKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-14-7-5-6-10-17(14)27-19(28)16-13-23-20(24-15-8-3-2-4-9-15)25-18(16)26-12-11-22-21(26)27/h2-10,13H,11-12H2,1H3,(H,23,24,25).
What are the key properties of 12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one?
12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one has a molecular weight of 370.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one is sourced from PubChem (CID 139516105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).