(3-bromo-4-hydroxyphenyl)methyl (2R,4R)-2-(4-cycloheptylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate

C35H46BrN5O5 — CID 91418228

About (3-bromo-4-hydroxyphenyl)methyl (2R,4R)-2-(4-cycloheptylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate

(3-bromo-4-hydroxyphenyl)methyl (2R,4R)-2-(4-cycloheptylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (PubChem CID 91418228) has the molecular formula C35H46BrN5O5 and a molecular weight of 696.69 g/mol. Its IUPAC name is (3-bromo-4-hydroxyphenyl)methyl (2R,4R)-2-(4-cycloheptylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3-bromo-4-hydroxyphenyl)methyl (2R,4R)-2-(4-cycloheptylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
• PubChem CID: 91418228
• Molecular Formula: C35H46BrN5O5
• Molecular Weight: 696.69 g/mol
• Exact Mass: 695.27
• IUPAC Name: (3-bromo-4-hydroxyphenyl)methyl (2R,4R)-2-(4-cycloheptylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
• SMILES: O=CC[C@@]1(N2CCN(C3CCCCCC3)CC2)C[C@H](N2CCc3ccccc3NC2=O)CCN1C(=O)OCc1ccc(O)c(Br)c1
• InChI: InChI=1S/C35H46BrN5O5/c36-30-23-26(11-12-32(30)43)25-46-34(45)41-17-14-29(40-16-13-27-7-5-6-10-31(27)37-33(40)44)24-35(41,15-22-42)39-20-18-38(19-21-39)28-8-3-1-2-4-9-28/h5-7,10-12,22-23,28-29,43H,1-4,8-9,13-21,24-25H2,(H,37,44)/t29-,35+/m1/s1
• InChIKey: JBOFKAJFBYZFMO-UYHPJTEGSA-N
• XLogP: 5.97
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.69
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-hydroxyphenyl)methyl (2R,4R)-2-(4-cycloheptylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?

The IUPAC name of (3-bromo-4-hydroxyphenyl)methyl (2R,4R)-2-(4-cycloheptylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (CID 91418228) is (3-bromo-4-hydroxyphenyl)methyl (2R,4R)-2-(4-cycloheptylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate.

What is the SMILES notation for (3-bromo-4-hydroxyphenyl)methyl (2R,4R)-2-(4-cycloheptylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?

The canonical SMILES for (3-bromo-4-hydroxyphenyl)methyl (2R,4R)-2-(4-cycloheptylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate is O=CC[C@@]1(N2CCN(C3CCCCCC3)CC2)C[C@H](N2CCc3ccccc3NC2=O)CCN1C(=O)OCc1ccc(O)c(Br)c1.

What is the InChIKey of (3-bromo-4-hydroxyphenyl)methyl (2R,4R)-2-(4-cycloheptylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?

The InChIKey is JBOFKAJFBYZFMO-UYHPJTEGSA-N. The full InChI is InChI=1S/C35H46BrN5O5/c36-30-23-26(11-12-32(30)43)25-46-34(45)41-17-14-29(40-16-13-27-7-5-6-10-31(27)37-33(40)44)24-35(41,15-22-42)39-20-18-38(19-21-39)28-8-3-1-2-4-9-28/h5-7,10-12,22-23,28-29,43H,1-4,8-9,13-21,24-25H2,(H,37,44)/t29-,35+/m1/s1.

What are the key properties of (3-bromo-4-hydroxyphenyl)methyl (2R,4R)-2-(4-cycloheptylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?

(3-bromo-4-hydroxyphenyl)methyl (2R,4R)-2-(4-cycloheptylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 696.69 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromo-4-hydroxyphenyl)methyl (2R,4R)-2-(4-cycloheptylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 91418228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).