11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C21H16N6O — CID 90407901

IUPAC11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCc1cccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4ccccc4)c3n2)c1
InChIInChI=1S/C21H16N6O/c1-13-6-5-7-14(10-13)24-21-22-11-16-18-17(12-23-26-18)20(28)27(19(16)25-21)15-8-3-2-4-9-15/h2-12H,1H3,(H,23,26)(H,22,24,25)
InChIKeyNITRRKFOIMJRRV-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.71
Rot. Bonds3

About 11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 90407901) has the molecular formula C21H16N6O and a molecular weight of 368.40 g/mol. Its IUPAC name is 11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID90407901
Molecular FormulaC21H16N6O
Molecular Weight368.40 g/mol
Exact Mass368.14
IUPAC Name11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCc1cccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4ccccc4)c3n2)c1
InChIInChI=1S/C21H16N6O/c1-13-6-5-7-14(10-13)24-21-22-11-16-18-17(12-23-26-18)20(28)27(19(16)25-21)15-8-3-2-4-9-15/h2-12H,1H3,(H,23,26)(H,22,24,25)
InChIKeyNITRRKFOIMJRRV-UHFFFAOYSA-N
XLogP3.71
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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Related Compounds

11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90451265
11-[(3-methoxyphenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408378
11-(2-hydroxyethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408420
11-[(3-chlorophenyl)methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407772
8-phenyl-11-(2-phenylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407892
11-(4-methoxyanilino)-8-[3-(2-methoxyphenyl)phenyl]-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407596
8-phenyl-11-(2-pyrrolidin-1-ylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408101
8-[3-(4-fluorophenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407899
8-[3-(3,4-dimethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407844
11-(4-methoxybutylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407802
11-[(4-hydroxycyclohexyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407739
8-[3-(2-ethoxyphenyl)phenyl]-11-(4-methoxyanilino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408891

Frequently Asked Questions

What is the IUPAC name of 11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 90407901) is 11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is Cc1cccc(Nc2ncc3c4[nH]ncc4c(=O)n(-c4ccccc4)c3n2)c1.
What is the InChIKey of 11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is NITRRKFOIMJRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O/c1-13-6-5-7-14(10-13)24-21-22-11-16-18-17(12-23-26-18)20(28)27(19(16)25-21)15-8-3-2-4-9-15/h2-12H,1H3,(H,23,26)(H,22,24,25).
What are the key properties of 11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 368.40 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methylanilino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 90407901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).