1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

C24H26F3N5O2 — CID 67780564

About 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 67780564) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 67780564
• Molecular Formula: C24H26F3N5O2
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.20
• IUPAC Name: 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CN1C(=O)[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)N=C(N2CCCCCC2)c2ccccc21
• InChI: InChI=1S/C24H26F3N5O2/c1-31-19-12-5-4-11-18(19)21(32-13-6-2-3-7-14-32)29-20(22(31)33)30-23(34)28-17-10-8-9-16(15-17)24(25,26)27/h4-5,8-12,15,20H,2-3,6-7,13-14H2,1H3,(H2,28,30,34)/t20-/m0/s1
• InChIKey: TVWOCLQWGNQZJA-FQEVSTJZSA-N
• XLogP: 4.45
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 67780564) is 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is CN1C(=O)[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)N=C(N2CCCCCC2)c2ccccc21.

What is the InChIKey of 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is TVWOCLQWGNQZJA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-31-19-12-5-4-11-18(19)21(32-13-6-2-3-7-14-32)29-20(22(31)33)30-23(34)28-17-10-8-9-16(15-17)24(25,26)27/h4-5,8-12,15,20H,2-3,6-7,13-14H2,1H3,(H2,28,30,34)/t20-/m0/s1.

What are the key properties of 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 473.50 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67780564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).