3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[(5Z,7Z)-6-butyl-1-ethyl-9-methylidene-4H-1,3-diazonin-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C39H48ClF3N6O2 — CID 142804223

About 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[(5Z,7Z)-6-butyl-1-ethyl-9-methylidene-4H-1,3-diazonin-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[(5Z,7Z)-6-butyl-1-ethyl-9-methylidene-4H-1,3-diazonin-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 142804223) has the molecular formula C39H48ClF3N6O2 and a molecular weight of 725.30 g/mol. Its IUPAC name is 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[(5Z,7Z)-6-butyl-1-ethyl-9-methylidene-4H-1,3-diazonin-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[(5Z,7Z)-6-butyl-1-ethyl-9-methylidene-4H-1,3-diazonin-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 142804223
• Molecular Formula: C39H48ClF3N6O2
• Molecular Weight: 725.30 g/mol
• Exact Mass: 724.35
• IUPAC Name: 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[(5Z,7Z)-6-butyl-1-ethyl-9-methylidene-4H-1,3-diazonin-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: C=C1/C=C\C(CCCC)=C/C/N=C(/C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)Cc2cc(Cl)c(N)c(C(F)(F)F)c2)N1CC
• InChI: InChI=1S/C39H48ClF3N6O2/c1-4-6-9-27-13-12-26(3)48(5-2)37(45-18-14-27)30(22-28-23-32(39(41,42)43)36(44)33(40)24-28)25-35(50)47-19-16-31(17-20-47)49-21-15-29-10-7-8-11-34(29)46-38(49)51/h7-8,10-14,23-24,30-31H,3-6,9,15-22,25,44H2,1-2H3,(H,46,51)/b13-12-,27-14-,45-37-
• InChIKey: DIJQWJUMFAAHRE-LPSRMDORSA-N
• XLogP: 8.49
• TPSA: 94.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.30
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[(5Z,7Z)-6-butyl-1-ethyl-9-methylidene-4H-1,3-diazonin-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[(5Z,7Z)-6-butyl-1-ethyl-9-methylidene-4H-1,3-diazonin-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 142804223) is 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[(5Z,7Z)-6-butyl-1-ethyl-9-methylidene-4H-1,3-diazonin-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[(5Z,7Z)-6-butyl-1-ethyl-9-methylidene-4H-1,3-diazonin-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[(5Z,7Z)-6-butyl-1-ethyl-9-methylidene-4H-1,3-diazonin-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is C=C1/C=C\C(CCCC)=C/C/N=C(/C(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)Cc2cc(Cl)c(N)c(C(F)(F)F)c2)N1CC.

What is the InChIKey of 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[(5Z,7Z)-6-butyl-1-ethyl-9-methylidene-4H-1,3-diazonin-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is DIJQWJUMFAAHRE-LPSRMDORSA-N. The full InChI is InChI=1S/C39H48ClF3N6O2/c1-4-6-9-27-13-12-26(3)48(5-2)37(45-18-14-27)30(22-28-23-32(39(41,42)43)36(44)33(40)24-28)25-35(50)47-19-16-31(17-20-47)49-21-15-29-10-7-8-11-34(29)46-38(49)51/h7-8,10-14,23-24,30-31H,3-6,9,15-22,25,44H2,1-2H3,(H,46,51)/b13-12-,27-14-,45-37-.

What are the key properties of 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[(5Z,7Z)-6-butyl-1-ethyl-9-methylidene-4H-1,3-diazonin-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[(5Z,7Z)-6-butyl-1-ethyl-9-methylidene-4H-1,3-diazonin-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 725.30 g/mol, XLogP of 8.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3-[(5Z,7Z)-6-butyl-1-ethyl-9-methylidene-4H-1,3-diazonin-2-yl]butanoyl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 142804223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).