12-(cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

C22H25FN4O — CID 11047145

IUPAC12-(cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccccc4F)cn13)CN(CC1CCCCC1)CC2
InChIInChI=1S/C22H25FN4O/c23-18-9-5-4-8-16(18)20-14-27-21(24-20)17-13-26(11-10-19(17)25-22(27)28)12-15-6-2-1-3-7-15/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,25,28)
InChIKeyMNLXGBVUKOEYDJ-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.77
Rot. Bonds3

About 12-(cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

12-(cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 11047145) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 12-(cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name12-(cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID11047145
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name12-(cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccccc4F)cn13)CN(CC1CCCCC1)CC2
InChIInChI=1S/C22H25FN4O/c23-18-9-5-4-8-16(18)20-14-27-21(24-20)17-13-26(11-10-19(17)25-22(27)28)12-15-6-2-1-3-7-15/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,25,28)
InChIKeyMNLXGBVUKOEYDJ-UHFFFAOYSA-N
XLogP3.77
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 12-(cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 11047145) is 12-(cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 12-(cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 12-(cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is O=c1[nH]c2c(c3nc(-c4ccccc4F)cn13)CN(CC1CCCCC1)CC2.
What is the InChIKey of 12-(cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is MNLXGBVUKOEYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c23-18-9-5-4-8-16(18)20-14-27-21(24-20)17-13-26(11-10-19(17)25-22(27)28)12-15-6-2-1-3-7-15/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,25,28).
What are the key properties of 12-(cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
12-(cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 380.47 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(cyclohexylmethyl)-4-(2-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 11047145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).