4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-3-one

C22H24N2O — CID 2859088

IUPAC4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-3-one
SMILESCc1ccc2c(c1)C1CCCC3C1N2CC(=O)N3Cc1ccccc1
InChIInChI=1S/C22H24N2O/c1-15-10-11-19-18(12-15)17-8-5-9-20-22(17)24(19)14-21(25)23(20)13-16-6-3-2-4-7-16/h2-4,6-7,10-12,17,20,22H,5,8-9,13-14H2,1H3
InChIKeyPZJPBWRMOCJEBR-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.86
Rot. Bonds2

About 4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-3-one

4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-3-one (PubChem CID 2859088) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-3-one.

Molecular Properties

Compound Name4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-3-one
PubChem CID2859088
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-3-one
SMILESCc1ccc2c(c1)C1CCCC3C1N2CC(=O)N3Cc1ccccc1
InChIInChI=1S/C22H24N2O/c1-15-10-11-19-18(12-15)17-8-5-9-20-22(17)24(19)14-21(25)23(20)13-16-6-3-2-4-7-16/h2-4,6-7,10-12,17,20,22H,5,8-9,13-14H2,1H3
InChIKeyPZJPBWRMOCJEBR-UHFFFAOYSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-3-one?
The IUPAC name of 4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-3-one (CID 2859088) is 4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-3-one.
What is the SMILES notation for 4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-3-one?
The canonical SMILES for 4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-3-one is Cc1ccc2c(c1)C1CCCC3C1N2CC(=O)N3Cc1ccccc1.
What is the InChIKey of 4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-3-one?
The InChIKey is PZJPBWRMOCJEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c1-15-10-11-19-18(12-15)17-8-5-9-20-22(17)24(19)14-21(25)23(20)13-16-6-3-2-4-7-16/h2-4,6-7,10-12,17,20,22H,5,8-9,13-14H2,1H3.
What are the key properties of 4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-3-one?
4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-3-one has a molecular weight of 332.45 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-10(15),11,13-trien-3-one is sourced from PubChem (CID 2859088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).