3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

C50H64N6 — CID 159656599

IUPAC3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESC.Cc1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCC(C)CC3)CC2)cc1.Cc1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C25H31N3.C24H29N3.CH4/c1-18-3-7-20(8-4-18)21-9-12-24-23(17-21)26-25-13-14-27(15-16-28(24)25)22-10-5-19(2)6-11-22;1-18-7-9-19(10-8-18)20-11-12-23-22(17-20)25-24-13-14-26(15-16-27(23)24)21-5-3-2-4-6-21;/h3-4,7-9,12,17,19,22H,5-6,10-11,13-16H2,1-2H3;7-12,17,21H,2-6,13-16H2,1H3;1H4
InChIKeyMSGJUGNNYAXULI-UHFFFAOYSA-N
MW749.10 g/mol
LogP11.29
Rot. Bonds4

About 3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole

3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (PubChem CID 159656599) has the molecular formula C50H64N6 and a molecular weight of 749.10 g/mol. Its IUPAC name is 3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.

Molecular Properties

Compound Name3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
PubChem CID159656599
Molecular FormulaC50H64N6
Molecular Weight749.10 g/mol
Exact Mass748.52
IUPAC Name3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
SMILESC.Cc1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCC(C)CC3)CC2)cc1.Cc1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C25H31N3.C24H29N3.CH4/c1-18-3-7-20(8-4-18)21-9-12-24-23(17-21)26-25-13-14-27(15-16-28(24)25)22-10-5-19(2)6-11-22;1-18-7-9-19(10-8-18)20-11-12-23-22(17-20)25-24-13-14-26(15-16-27(23)24)21-5-3-2-4-6-21;/h3-4,7-9,12,17,19,22H,5-6,10-11,13-16H2,1-2H3;7-12,17,21H,2-6,13-16H2,1H3;1H4
InChIKeyMSGJUGNNYAXULI-UHFFFAOYSA-N
XLogP11.29
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.10
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The IUPAC name of 3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole (CID 159656599) is 3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole.
What is the SMILES notation for 3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The canonical SMILES for 3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is C.Cc1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCC(C)CC3)CC2)cc1.Cc1ccc(-c2ccc3c(c2)nc2n3CCN(C3CCCCC3)CC2)cc1.
What is the InChIKey of 3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
The InChIKey is MSGJUGNNYAXULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3.C24H29N3.CH4/c1-18-3-7-20(8-4-18)21-9-12-24-23(17-21)26-25-13-14-27(15-16-28(24)25)22-10-5-19(2)6-11-22;1-18-7-9-19(10-8-18)20-11-12-23-22(17-20)25-24-13-14-26(15-16-27(23)24)21-5-3-2-4-6-21;/h3-4,7-9,12,17,19,22H,5-6,10-11,13-16H2,1-2H3;7-12,17,21H,2-6,13-16H2,1H3;1H4.
What are the key properties of 3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole?
3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole has a molecular weight of 749.10 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole is sourced from PubChem (CID 159656599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).