5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one

C₃₁H₃₈N₆O₂ — CID 91499851

About 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one

5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one (PubChem CID 91499851) has the molecular formula C₃₁H₃₈N₆O₂ and a molecular weight of 526.69 g/mol. Its IUPAC name is 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one.

Molecular Properties

• Compound Name: 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one
• PubChem CID: 91499851
• Molecular Formula: C₃₁H₃₈N₆O₂
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.31
• IUPAC Name: 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one
• SMILES: Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C1CCCCO1)N=C2C1CCCCC1
• InChI: InChI=1S/C31H38N6O2/c1-22-10-15-26-27(21-22)36(25-13-11-24(12-14-25)32-17-16-28-33-18-19-34-28)31(38)37(29-9-5-6-20-39-29)35-30(26)23-7-3-2-4-8-23/h10-15,18-19,21,23,29,32H,2-9,16-17,20H2,1H3,(H,33,34)
• InChIKey: ZHVDCGPBPGRQCV-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 85.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one?

The IUPAC name of 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one (CID 91499851) is 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one.

What is the SMILES notation for 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one?

The canonical SMILES for 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C1CCCCO1)N=C2C1CCCCC1.

What is the InChIKey of 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one?

The InChIKey is ZHVDCGPBPGRQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-22-10-15-26-27(21-22)36(25-13-11-24(12-14-25)32-17-16-28-33-18-19-34-28)31(38)37(29-9-5-6-20-39-29)35-30(26)23-7-3-2-4-8-23/h10-15,18-19,21,23,29,32H,2-9,16-17,20H2,1H3,(H,33,34).

What are the key properties of 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one?

5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one has a molecular weight of 526.69 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-(oxan-2-yl)-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 91499851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91499851 — identifiers, structure, computed properties (public domain)

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