(4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C29H32F3N7O2 — CID 118133070

About (4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

(4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118133070) has the molecular formula C29H32F3N7O2 and a molecular weight of 567.62 g/mol. Its IUPAC name is (4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
• PubChem CID: 118133070
• Molecular Formula: C29H32F3N7O2
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.26
• IUPAC Name: (4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
• SMILES: C[C@@H]1CCNc2ccc(-c3cccc(C(F)(F)F)c3)nc2N1C(=O)Nc1ccc(CNC(=O)CCC2(C)NN2)cc1
• InChI: InChI=1S/C29H32F3N7O2/c1-18-13-15-33-24-11-10-23(20-4-3-5-21(16-20)29(30,31)32)36-26(24)39(18)27(41)35-22-8-6-19(7-9-22)17-34-25(40)12-14-28(2)37-38-28/h3-11,16,18,33,37-38H,12-15,17H2,1-2H3,(H,34,40)(H,35,41)/t18-/m1/s1
• InChIKey: YCQNQHPJWARDFQ-GOSISDBHSA-N
• XLogP: 5.23
• TPSA: 130.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?

The IUPAC name of (4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118133070) is (4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

What is the SMILES notation for (4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?

The canonical SMILES for (4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is C[C@@H]1CCNc2ccc(-c3cccc(C(F)(F)F)c3)nc2N1C(=O)Nc1ccc(CNC(=O)CCC2(C)NN2)cc1.

What is the InChIKey of (4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?

The InChIKey is YCQNQHPJWARDFQ-GOSISDBHSA-N. The full InChI is InChI=1S/C29H32F3N7O2/c1-18-13-15-33-24-11-10-23(20-4-3-5-21(16-20)29(30,31)32)36-26(24)39(18)27(41)35-22-8-6-19(7-9-22)17-34-25(40)12-14-28(2)37-38-28/h3-11,16,18,33,37-38H,12-15,17H2,1-2H3,(H,34,40)(H,35,41)/t18-/m1/s1.

What are the key properties of (4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?

(4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 567.62 g/mol, XLogP of 5.23, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-methyl-N-[4-[[3-(3-methyldiaziridin-3-yl)propanoylamino]methyl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118133070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).