4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one

C23H23ClN4O — CID 170361305

IUPAC4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one
SMILESO=C1C2=C(CN(Cc3ccccc3)C2)N2CCCN=C2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O/c24-19-9-7-18(8-10-19)14-28-22(29)20-15-26(13-17-5-2-1-3-6-17)16-21(20)27-12-4-11-25-23(27)28/h1-3,5-10H,4,11-16H2
InChIKeyLLJAAKVPBDKMSH-UHFFFAOYSA-N
MW406.92 g/mol
LogP3.51
Rot. Bonds4

About 4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one

4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one (PubChem CID 170361305) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one.

Molecular Properties

Compound Name4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one
PubChem CID170361305
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one
SMILESO=C1C2=C(CN(Cc3ccccc3)C2)N2CCCN=C2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O/c24-19-9-7-18(8-10-19)14-28-22(29)20-15-26(13-17-5-2-1-3-6-17)16-21(20)27-12-4-11-25-23(27)28/h1-3,5-10H,4,11-16H2
InChIKeyLLJAAKVPBDKMSH-UHFFFAOYSA-N
XLogP3.51
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-benzyl-7-[(4-chloro-3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 134528553
7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 129041412
11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139035197
7,11-bis[(4-aminophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060358
11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139034717
3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile
CID 154694466
11-[(3,4-difluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060377
11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;hydrochloride
CID 139034740
11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060363
11-benzyl-7-[2-(4-methylphenyl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139035790
11-benzyl-7-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;2,2,2-trifluoroacetic acid
CID 139035201
10-benzyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazole
CID 653244

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one?
The IUPAC name of 4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one (CID 170361305) is 4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one.
What is the SMILES notation for 4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one?
The canonical SMILES for 4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one is O=C1C2=C(CN(Cc3ccccc3)C2)N2CCCN=C2N1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one?
The InChIKey is LLJAAKVPBDKMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c24-19-9-7-18(8-10-19)14-28-22(29)20-15-26(13-17-5-2-1-3-6-17)16-21(20)27-12-4-11-25-23(27)28/h1-3,5-10H,4,11-16H2.
What are the key properties of 4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one?
4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one has a molecular weight of 406.92 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one is sourced from PubChem (CID 170361305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).