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

C24H25ClN4O — CID 134528553

IUPAC11-benzyl-7-[(4-chloro-3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESCc1cc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)ccc1Cl
InChIInChI=1S/C24H25ClN4O/c1-17-13-19(7-8-21(17)25)15-29-23(30)20-16-27(14-18-5-3-2-4-6-18)11-9-22(20)28-12-10-26-24(28)29/h2-8,13H,9-12,14-16H2,1H3
InChIKeyPMVCXUPRXSVBLK-UHFFFAOYSA-N
MW420.94 g/mol
LogP3.82
Rot. Bonds4

About 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

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 (PubChem CID 134528553) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-benzyl-7-[(4-chloro-3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
PubChem CID134528553
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC Name11-benzyl-7-[(4-chloro-3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESCc1cc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)ccc1Cl
InChIInChI=1S/C24H25ClN4O/c1-17-13-19(7-8-21(17)25)15-29-23(30)20-16-27(14-18-5-3-2-4-6-18)11-9-22(20)28-12-10-26-24(28)29/h2-8,13H,9-12,14-16H2,1H3
InChIKeyPMVCXUPRXSVBLK-UHFFFAOYSA-N
XLogP3.82
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)ccc1Cl.
What is the InChIKey of 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?
The InChIKey is PMVCXUPRXSVBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O/c1-17-13-19(7-8-21(17)25)15-29-23(30)20-16-27(14-18-5-3-2-4-6-18)11-9-22(20)28-12-10-26-24(28)29/h2-8,13H,9-12,14-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 420.94 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134528553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).