11-benzyl-10-naphthalen-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C26H21N3O — CID 2869256

IUPAC11-benzyl-10-naphthalen-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3c(-c4cccc5ccccc45)c(Cc4ccccc4)[nH]n13)CCC2
InChIInChI=1S/C26H21N3O/c30-26-21-14-7-15-22(21)27-25-24(20-13-6-11-18-10-4-5-12-19(18)20)23(28-29(25)26)16-17-8-2-1-3-9-17/h1-6,8-13,28H,7,14-16H2
InChIKeyFWFKCLMBRXECBT-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.92
Rot. Bonds3

About 11-benzyl-10-naphthalen-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

11-benzyl-10-naphthalen-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 2869256) has the molecular formula C26H21N3O and a molecular weight of 391.47 g/mol. Its IUPAC name is 11-benzyl-10-naphthalen-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-benzyl-10-naphthalen-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID2869256
Molecular FormulaC26H21N3O
Molecular Weight391.47 g/mol
Exact Mass391.17
IUPAC Name11-benzyl-10-naphthalen-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3c(-c4cccc5ccccc45)c(Cc4ccccc4)[nH]n13)CCC2
InChIInChI=1S/C26H21N3O/c30-26-21-14-7-15-22(21)27-25-24(20-13-6-11-18-10-4-5-12-19(18)20)23(28-29(25)26)16-17-8-2-1-3-9-17/h1-6,8-13,28H,7,14-16H2
InChIKeyFWFKCLMBRXECBT-UHFFFAOYSA-N
XLogP4.92
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-naphthalen-1-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 870320
10-(2-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 82274102
2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 2041235
N-(2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-11-yl)-2-phenylacetamide
CID 6461169
5-benzyl-9-chloro-2,3-dihydro-1H-cyclopenta[b]quinoline
CID 63408868
11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 1266131
2-(naphthalen-1-ylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611977
3-methyl-2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 656272
4-naphthalen-1-yl-2,3-dihydrocyclopenta[b]naphthalen-1-one
CID 134969765
3-benzyl-9-chloro-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 82274804
1,2,3,4-tetrahydropyrido[2,1-b]quinazolin-11-one
CID 523987
8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid
CID 114514419

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-10-naphthalen-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-benzyl-10-naphthalen-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 2869256) is 11-benzyl-10-naphthalen-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-benzyl-10-naphthalen-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-benzyl-10-naphthalen-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is O=c1c2c(nc3c(-c4cccc5ccccc45)c(Cc4ccccc4)[nH]n13)CCC2.
What is the InChIKey of 11-benzyl-10-naphthalen-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is FWFKCLMBRXECBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O/c30-26-21-14-7-15-22(21)27-25-24(20-13-6-11-18-10-4-5-12-19(18)20)23(28-29(25)26)16-17-8-2-1-3-9-17/h1-6,8-13,28H,7,14-16H2.
What are the key properties of 11-benzyl-10-naphthalen-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-benzyl-10-naphthalen-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 391.47 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-10-naphthalen-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 2869256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).