5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(propan-2-ylamino)propylamino]phenyl]-1,3,4-benzotriazepin-2-one

C32H45N5O2 — CID 16750145

About 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(propan-2-ylamino)propylamino]phenyl]-1,3,4-benzotriazepin-2-one

5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(propan-2-ylamino)propylamino]phenyl]-1,3,4-benzotriazepin-2-one (PubChem CID 16750145) has the molecular formula C32H45N5O2 and a molecular weight of 531.75 g/mol. Its IUPAC name is 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(propan-2-ylamino)propylamino]phenyl]-1,3,4-benzotriazepin-2-one.

Molecular Properties

• Compound Name: 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(propan-2-ylamino)propylamino]phenyl]-1,3,4-benzotriazepin-2-one
• PubChem CID: 16750145
• Molecular Formula: C32H45N5O2
• Molecular Weight: 531.75 g/mol
• Exact Mass: 531.36
• IUPAC Name: 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(propan-2-ylamino)propylamino]phenyl]-1,3,4-benzotriazepin-2-one
• SMILES: Cc1ccc2c(c1)N(c1ccc(NCCCNC(C)C)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1
• InChI: InChI=1S/C32H45N5O2/c1-23(2)33-18-7-19-34-26-11-13-27(14-12-26)36-30-22-24(3)10-15-29(30)31(25-8-5-4-6-9-25)35-37(32(36)38)28-16-20-39-21-17-28/h10-15,22-23,25,28,33-34H,4-9,16-21H2,1-3H3
• InChIKey: LTBYYPKNUANVRD-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.75
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(propan-2-ylamino)propylamino]phenyl]-1,3,4-benzotriazepin-2-one (CID 16750145) is 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(propan-2-ylamino)propylamino]phenyl]-1,3,4-benzotriazepin-2-one.

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

The canonical SMILES for 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(propan-2-ylamino)propylamino]phenyl]-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ccc(NCCCNC(C)C)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1.

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

The InChIKey is LTBYYPKNUANVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O2/c1-23(2)33-18-7-19-34-26-11-13-27(14-12-26)36-30-22-24(3)10-15-29(30)31(25-8-5-4-6-9-25)35-37(32(36)38)28-16-20-39-21-17-28/h10-15,22-23,25,28,33-34H,4-9,16-21H2,1-3H3.

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

5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(propan-2-ylamino)propylamino]phenyl]-1,3,4-benzotriazepin-2-one has a molecular weight of 531.75 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexyl-8-methyl-3-(oxan-4-yl)-1-[4-[3-(propan-2-ylamino)propylamino]phenyl]-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 16750145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).