1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one

C36H40N6O2 — CID 23626732

About 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one

1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one (PubChem CID 23626732) has the molecular formula C36H40N6O2 and a molecular weight of 588.76 g/mol. Its IUPAC name is 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one
• PubChem CID: 23626732
• Molecular Formula: C36H40N6O2
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.32
• IUPAC Name: 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one
• SMILES: Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C1CCc3ccccc3CC1)N=C2C1CCOCC1
• InChI: InChI=1S/C36H40N6O2/c1-25-6-15-32-33(24-25)41(30-13-9-29(10-14-30)37-19-16-34-38-20-21-39-34)36(43)42(40-35(32)28-17-22-44-23-18-28)31-11-7-26-4-2-3-5-27(26)8-12-31/h2-6,9-10,13-15,20-21,24,28,31,37H,7-8,11-12,16-19,22-23H2,1H3,(H,38,39)
• InChIKey: TUPMMOMMNNUFEJ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 85.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one?

The IUPAC name of 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one (CID 23626732) is 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one.

What is the SMILES notation for 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one?

The canonical SMILES for 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C1CCc3ccccc3CC1)N=C2C1CCOCC1.

What is the InChIKey of 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one?

The InChIKey is TUPMMOMMNNUFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O2/c1-25-6-15-32-33(24-25)41(30-13-9-29(10-14-30)37-19-16-34-38-20-21-39-34)36(43)42(40-35(32)28-17-22-44-23-18-28)31-11-7-26-4-2-3-5-27(26)8-12-31/h2-6,9-10,13-15,20-21,24,28,31,37H,7-8,11-12,16-19,22-23H2,1H3,(H,38,39).

What are the key properties of 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one?

1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one has a molecular weight of 588.76 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-5-(oxan-4-yl)-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 23626732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).