(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one

About (3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one

(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one (PubChem CID 68990470) has the molecular formula C40H53ClN4O5 and a molecular weight of 705.34 g/mol. Its IUPAC name is (3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name	(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one
PubChem CID	68990470
Molecular Formula	C40H53ClN4O5
Molecular Weight	705.34 g/mol
Exact Mass	704.37
IUPAC Name	(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one
SMILES	COc1c(OCCCN(C)CCCc2ccccc2)cccc1[C@@H]1O[C@@H](CC(=O)N2CCNCC2)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChI	InChI=1S/C40H53ClN4O5/c1-40(2,3)28-45-33-18-17-30(41)26-32(33)37(50-35(39(45)47)27-36(46)44-23-19-42-20-24-44)31-15-9-16-34(38(31)48-5)49-25-11-22-43(4)21-10-14-29-12-7-6-8-13-29/h6-9,12-13,15-18,26,35,37,42H,10-11,14,19-25,27-28H2,1-5H3/t35-,37-/m0/s1
InChIKey	LFHTVRDVNLGHHU-JSXFGMRASA-N
XLogP	6.37
TPSA	83.58 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.34
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one?

The IUPAC name of (3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one (CID 68990470) is (3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one.

What is the SMILES notation for (3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one?

The canonical SMILES for (3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one is COc1c(OCCCN(C)CCCc2ccccc2)cccc1[C@@H]1O[C@@H](CC(=O)N2CCNCC2)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.

What is the InChIKey of (3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one?

The InChIKey is LFHTVRDVNLGHHU-JSXFGMRASA-N. The full InChI is InChI=1S/C40H53ClN4O5/c1-40(2,3)28-45-33-18-17-30(41)26-32(33)37(50-35(39(45)47)27-36(46)44-23-19-42-20-24-44)31-15-9-16-34(38(31)48-5)49-25-11-22-43(4)21-10-14-29-12-7-6-8-13-29/h6-9,12-13,15-18,26,35,37,42H,10-11,14,19-25,27-28H2,1-5H3/t35-,37-/m0/s1.

What are the key properties of (3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one?

(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one has a molecular weight of 705.34 g/mol, XLogP of 6.37, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-[methyl(3-phenylpropyl)amino]propoxy]phenyl]-3-(2-oxo-2-piperazin-1-ylethyl)-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 68990470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).