11-benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

C23H30N4O — CID 166161710

IUPAC11-benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESO=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2CC1CCCCC1
InChIInChI=1S/C23H30N4O/c28-22-20-17-25(15-18-7-3-1-4-8-18)12-11-21(20)27-14-13-26(23(27)24-22)16-19-9-5-2-6-10-19/h1,3-4,7-8,19H,2,5-6,9-17H2
InChIKeyNEPNHQTUCAKSBG-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.20
Rot. Bonds4

About 11-benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

11-benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (PubChem CID 166161710) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 11-benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.

Molecular Properties

Compound Name11-benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
PubChem CID166161710
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name11-benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESO=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2CC1CCCCC1
InChIInChI=1S/C23H30N4O/c28-22-20-17-25(15-18-7-3-1-4-8-18)12-11-21(20)27-14-13-26(23(27)24-22)16-19-9-5-2-6-10-19/h1,3-4,7-8,19H,2,5-6,9-17H2
InChIKeyNEPNHQTUCAKSBG-UHFFFAOYSA-N
XLogP3.20
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The IUPAC name of 11-benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (CID 166161710) is 11-benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.
What is the SMILES notation for 11-benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The canonical SMILES for 11-benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2CC1CCCCC1.
What is the InChIKey of 11-benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The InChIKey is NEPNHQTUCAKSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c28-22-20-17-25(15-18-7-3-1-4-8-18)12-11-21(20)27-14-13-26(23(27)24-22)16-19-9-5-2-6-10-19/h1,3-4,7-8,19H,2,5-6,9-17H2.
What are the key properties of 11-benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
11-benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one has a molecular weight of 378.52 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is sourced from PubChem (CID 166161710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).