2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C17H18N4O — CID 67910035

IUPAC2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESO=C1Nc2cccnc2N(C2CCCCC2)c2ncccc21
InChIInChI=1S/C17H18N4O/c22-17-13-8-4-10-18-15(13)21(12-6-2-1-3-7-12)16-14(20-17)9-5-11-19-16/h4-5,8-12H,1-3,6-7H2,(H,20,22)
InChIKeyLQDUTLJDMMDSAY-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.51
Rot. Bonds1

About 2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 67910035) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID67910035
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESO=C1Nc2cccnc2N(C2CCCCC2)c2ncccc21
InChIInChI=1S/C17H18N4O/c22-17-13-8-4-10-18-15(13)21(12-6-2-1-3-7-12)16-14(20-17)9-5-11-19-16/h4-5,8-12H,1-3,6-7H2,(H,20,22)
InChIKeyLQDUTLJDMMDSAY-UHFFFAOYSA-N
XLogP3.51
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 67910035) is 2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is O=C1Nc2cccnc2N(C2CCCCC2)c2ncccc21.
What is the InChIKey of 2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is LQDUTLJDMMDSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c22-17-13-8-4-10-18-15(13)21(12-6-2-1-3-7-12)16-14(20-17)9-5-11-19-16/h4-5,8-12H,1-3,6-7H2,(H,20,22).
What are the key properties of 2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 294.36 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 67910035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).