7-[[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-1H-pyrazol-2-ium-2-yl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C41H36ClN8O5+ — CID 123687252

About 7-[[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-1H-pyrazol-2-ium-2-yl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

7-[[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-1H-pyrazol-2-ium-2-yl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 123687252) has the molecular formula C41H36ClN8O5+ and a molecular weight of 756.24 g/mol. Its IUPAC name is 7-[[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-1H-pyrazol-2-ium-2-yl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

• Compound Name: 7-[[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-1H-pyrazol-2-ium-2-yl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
• PubChem CID: 123687252
• Molecular Formula: C41H36ClN8O5+
• Molecular Weight: 756.24 g/mol
• Exact Mass: 755.25
• IUPAC Name: 7-[[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-1H-pyrazol-2-ium-2-yl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
• SMILES: CN1C(=O)C(Cc2ccc(-c3c[nH][n+](COc4ccc5c(c4)C(=O)NC(Cc4ccc(-c6cn[nH]c6)cc4)C(=O)N5C)c3)cc2)NC(=O)c2cc(Cl)ccc21
• InChI: InChI=1S/C41H35ClN8O5/c1-48-36-13-11-30(42)17-32(36)38(51)46-34(40(48)53)16-25-5-9-27(10-6-25)29-21-45-50(22-29)23-55-31-12-14-37-33(18-31)39(52)47-35(41(54)49(37)2)15-24-3-7-26(8-4-24)28-19-43-44-20-28/h3-14,17-22,34-35H,15-16,23H2,1-2H3,(H3,43,44,46,47,51,52)/p+1
• InChIKey: FXZIHQNBJXZSBV-UHFFFAOYSA-O
• XLogP: 4.68
• TPSA: 156.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.24
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-1H-pyrazol-2-ium-2-yl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?

The IUPAC name of 7-[[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-1H-pyrazol-2-ium-2-yl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 123687252) is 7-[[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-1H-pyrazol-2-ium-2-yl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

What is the SMILES notation for 7-[[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-1H-pyrazol-2-ium-2-yl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?

The canonical SMILES for 7-[[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-1H-pyrazol-2-ium-2-yl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CN1C(=O)C(Cc2ccc(-c3c[nH][n+](COc4ccc5c(c4)C(=O)NC(Cc4ccc(-c6cn[nH]c6)cc4)C(=O)N5C)c3)cc2)NC(=O)c2cc(Cl)ccc21.

What is the InChIKey of 7-[[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-1H-pyrazol-2-ium-2-yl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?

The InChIKey is FXZIHQNBJXZSBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H35ClN8O5/c1-48-36-13-11-30(42)17-32(36)38(51)46-34(40(48)53)16-25-5-9-27(10-6-25)29-21-45-50(22-29)23-55-31-12-14-37-33(18-31)39(52)47-35(41(54)49(37)2)15-24-3-7-26(8-4-24)28-19-43-44-20-28/h3-14,17-22,34-35H,15-16,23H2,1-2H3,(H3,43,44,46,47,51,52)/p+1.

What are the key properties of 7-[[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-1H-pyrazol-2-ium-2-yl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?

7-[[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-1H-pyrazol-2-ium-2-yl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 756.24 g/mol, XLogP of 4.68, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[4-[(7-chloro-1-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)methyl]phenyl]-1H-pyrazol-2-ium-2-yl]methoxy]-1-methyl-3-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 123687252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).