(6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

C18H19N3O — CID 1482035

IUPAC(6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESCc1ccc(CN2C(=O)[C@@H]3CCCN3c3ncccc32)cc1
InChIInChI=1S/C18H19N3O/c1-13-6-8-14(9-7-13)12-21-15-4-2-10-19-17(15)20-11-3-5-16(20)18(21)22/h2,4,6-10,16H,3,5,11-12H2,1H3/t16-/m0/s1
InChIKeyFUDMXSDRHFZJQX-INIZCTEOSA-N
MW293.37 g/mol
LogP2.91
Rot. Bonds2

About (6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

(6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (PubChem CID 1482035) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is (6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.

Molecular Properties

Compound Name(6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
PubChem CID1482035
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name(6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESCc1ccc(CN2C(=O)[C@@H]3CCCN3c3ncccc32)cc1
InChIInChI=1S/C18H19N3O/c1-13-6-8-14(9-7-13)12-21-15-4-2-10-19-17(15)20-11-3-5-16(20)18(21)22/h2,4,6-10,16H,3,5,11-12H2,1H3/t16-/m0/s1
InChIKeyFUDMXSDRHFZJQX-INIZCTEOSA-N
XLogP2.91
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 13342088
N-[(1R,2S)-2-methylcyclohexyl]-2-[(6R)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide
CID 92583873
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine-2,3-dione
CID 141384491
N-(furan-2-ylmethyl)-2-[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-yl]acetamide
CID 95791909
(3aR)-5-[(4-methylphenyl)methyl]-7-morpholin-4-ylsulfonyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 40783232
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 93061644
3-methyl-2-(2-methyl-3-pyridinyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932394
2-[(4-fluorophenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 42923851
2-[(4-methylphenyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79918530
(7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 41104588
(6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 93061629

Frequently Asked Questions

What is the IUPAC name of (6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The IUPAC name of (6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (CID 1482035) is (6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.
What is the SMILES notation for (6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The canonical SMILES for (6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is Cc1ccc(CN2C(=O)[C@@H]3CCCN3c3ncccc32)cc1.
What is the InChIKey of (6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The InChIKey is FUDMXSDRHFZJQX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O/c1-13-6-8-14(9-7-13)12-21-15-4-2-10-19-17(15)20-11-3-5-16(20)18(21)22/h2,4,6-10,16H,3,5,11-12H2,1H3/t16-/m0/s1.
What are the key properties of (6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
(6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one has a molecular weight of 293.37 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[(4-methylphenyl)methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is sourced from PubChem (CID 1482035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).