7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C23H21ClN4O — CID 166473129

IUPAC7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESO=c1c2c(n3ccnc3n1Cc1ccccc1)CCN(Cc1cccc(Cl)c1)C2
InChIInChI=1S/C23H21ClN4O/c24-19-8-4-7-18(13-19)14-26-11-9-21-20(16-26)22(29)28(23-25-10-12-27(21)23)15-17-5-2-1-3-6-17/h1-8,10,12-13H,9,11,14-16H2
InChIKeyBCQBBMZNKHBYNC-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.76
Rot. Bonds4

About 7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 166473129) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID166473129
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESO=c1c2c(n3ccnc3n1Cc1ccccc1)CCN(Cc1cccc(Cl)c1)C2
InChIInChI=1S/C23H21ClN4O/c24-19-8-4-7-18(13-19)14-26-11-9-21-20(16-26)22(29)28(23-25-10-12-27(21)23)15-17-5-2-1-3-6-17/h1-8,10,12-13H,9,11,14-16H2
InChIKeyBCQBBMZNKHBYNC-UHFFFAOYSA-N
XLogP3.76
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one with MolForge

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Related Compounds

11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 166473103
5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal
CID 175402740
7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 166473101
6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 159067808
3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride
CID 19423339
6-[(3-chlorophenyl)methyl]-5-oxo-2,4-dihydro-1H-pyrido[3,4-c][1,8]naphthyridine-3-carboxylic acid
CID 175402716
6-[(3-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 67375792
11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053709
6-benzyl-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 157111806
6-[(3-chlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
CID 625687
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
7-[(3-chlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 69329064

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 166473129) is 7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is O=c1c2c(n3ccnc3n1Cc1ccccc1)CCN(Cc1cccc(Cl)c1)C2.
What is the InChIKey of 7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is BCQBBMZNKHBYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c24-19-8-4-7-18(13-19)14-26-11-9-21-20(16-26)22(29)28(23-25-10-12-27(21)23)15-17-5-2-1-3-6-17/h1-8,10,12-13H,9,11,14-16H2.
What are the key properties of 7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 404.90 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 166473129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).