3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide

C27H32FN3O2 — CID 19045837

About 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide

3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 19045837) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
• PubChem CID: 19045837
• Molecular Formula: C27H32FN3O2
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.25
• IUPAC Name: 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
• SMILES: CC(C)N1C(=O)C(NC(=O)CCC2CCCCC2)N=C(c2ccccc2F)c2ccccc21
• InChI: InChI=1S/C27H32FN3O2/c1-18(2)31-23-15-9-7-13-21(23)25(20-12-6-8-14-22(20)28)30-26(27(31)33)29-24(32)17-16-19-10-4-3-5-11-19/h6-9,12-15,18-19,26H,3-5,10-11,16-17H2,1-2H3,(H,29,32)
• InChIKey: LMMDFMXKXGPJPR-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide?

The IUPAC name of 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide (CID 19045837) is 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide.

What is the SMILES notation for 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide?

The canonical SMILES for 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide is CC(C)N1C(=O)C(NC(=O)CCC2CCCCC2)N=C(c2ccccc2F)c2ccccc21.

What is the InChIKey of 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide?

The InChIKey is LMMDFMXKXGPJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-18(2)31-23-15-9-7-13-21(23)25(20-12-6-8-14-22(20)28)30-26(27(31)33)29-24(32)17-16-19-10-4-3-5-11-19/h6-9,12-15,18-19,26H,3-5,10-11,16-17H2,1-2H3,(H,29,32).

What are the key properties of 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide?

3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 449.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 19045837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).