(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)-5H-4,1-benzoxazepin-2-one

C39H50ClN3O6 — CID 68990414

About (3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)-5H-4,1-benzoxazepin-2-one

(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)-5H-4,1-benzoxazepin-2-one (PubChem CID 68990414) has the molecular formula C39H50ClN3O6 and a molecular weight of 692.30 g/mol. Its IUPAC name is (3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)-5H-4,1-benzoxazepin-2-one.

Molecular Properties

• Compound Name: (3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)-5H-4,1-benzoxazepin-2-one
• PubChem CID: 68990414
• Molecular Formula: C39H50ClN3O6
• Molecular Weight: 692.30 g/mol
• Exact Mass: 691.34
• IUPAC Name: (3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)-5H-4,1-benzoxazepin-2-one
• SMILES: COc1c(OCCCNCCCc2ccccc2)cccc1[C@H]1O[C@H](CC(=O)N2CCOCC2)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
• InChI: InChI=1S/C39H50ClN3O6/c1-39(2,3)27-43-32-17-16-29(40)25-31(32)36(49-34(38(43)45)26-35(44)42-20-23-47-24-21-42)30-14-8-15-33(37(30)46-4)48-22-10-19-41-18-9-13-28-11-6-5-7-12-28/h5-8,11-12,14-17,25,34,36,41H,9-10,13,18-24,26-27H2,1-4H3/t34-,36-/m1/s1
• InChIKey: GAOAODBJSMTKAF-QZCRLSDHSA-N
• XLogP: 6.46
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.30
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)-5H-4,1-benzoxazepin-2-one?

The IUPAC name of (3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)-5H-4,1-benzoxazepin-2-one (CID 68990414) is (3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)-5H-4,1-benzoxazepin-2-one.

What is the SMILES notation for (3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)-5H-4,1-benzoxazepin-2-one?

The canonical SMILES for (3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)-5H-4,1-benzoxazepin-2-one is COc1c(OCCCNCCCc2ccccc2)cccc1[C@H]1O[C@H](CC(=O)N2CCOCC2)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.

What is the InChIKey of (3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)-5H-4,1-benzoxazepin-2-one?

The InChIKey is GAOAODBJSMTKAF-QZCRLSDHSA-N. The full InChI is InChI=1S/C39H50ClN3O6/c1-39(2,3)27-43-32-17-16-29(40)25-31(32)36(49-34(38(43)45)26-35(44)42-20-23-47-24-21-42)30-14-8-15-33(37(30)46-4)48-22-10-19-41-18-9-13-28-11-6-5-7-12-28/h5-8,11-12,14-17,25,34,36,41H,9-10,13,18-24,26-27H2,1-4H3/t34-,36-/m1/s1.

What are the key properties of (3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)-5H-4,1-benzoxazepin-2-one?

(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)-5H-4,1-benzoxazepin-2-one has a molecular weight of 692.30 g/mol, XLogP of 6.46, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-3-(2-morpholin-4-yl-2-oxoethyl)-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 68990414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).