7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol

C37H40Cl2N6O2S — CID 87397375

About 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol

7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol (PubChem CID 87397375) has the molecular formula C37H40Cl2N6O2S and a molecular weight of 703.74 g/mol. Its IUPAC name is 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
• PubChem CID: 87397375
• Molecular Formula: C37H40Cl2N6O2S
• Molecular Weight: 703.74 g/mol
• Exact Mass: 702.23
• IUPAC Name: 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol
• SMILES: C/N=C1/CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
• InChI: InChI=1S/C21H26ClN3OS.C16H14ClN3O/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h1-2,4-7,16,26H,3,8-15H2;2-9,21H,10H2,1H3/b;18-15-
• InChIKey: WLWPTAXZKXUHDH-NQVQIZLGSA-N
• XLogP: 5.79
• TPSA: 78.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.74
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol?

The IUPAC name of 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol (CID 87397375) is 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol.

What is the SMILES notation for 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol?

The canonical SMILES for 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol is C/N=C1/CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.

What is the InChIKey of 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol?

The InChIKey is WLWPTAXZKXUHDH-NQVQIZLGSA-N. The full InChI is InChI=1S/C21H26ClN3OS.C16H14ClN3O/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h1-2,4-7,16,26H,3,8-15H2;2-9,21H,10H2,1H3/b;18-15-.

What are the key properties of 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol?

7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol has a molecular weight of 703.74 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine;2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 87397375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).