(7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one

C20H23ClINO4 — CID 139462096

About (7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one

(7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one (PubChem CID 139462096) has the molecular formula C20H23ClINO4 and a molecular weight of 503.76 g/mol. Its IUPAC name is (7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one.

Molecular Properties

• Compound Name: (7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one
• PubChem CID: 139462096
• Molecular Formula: C20H23ClINO4
• Molecular Weight: 503.76 g/mol
• Exact Mass: 503.04
• IUPAC Name: (7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one
• SMILES: COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(I)cn1[C@H](C(C)C)CO2
• InChI: InChI=1S/C20H23ClINO4/c1-12(2)17-11-27-19-9-20(26-6-4-5-25-3)14(21)7-13(19)16-8-18(24)15(22)10-23(16)17/h7-10,12,17H,4-6,11H2,1-3H3/t17-/m0/s1
• InChIKey: DOCYOVOOOBEGKR-KRWDZBQOSA-N
• XLogP: 4.78
• TPSA: 49.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.76
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one?

The IUPAC name of (7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one (CID 139462096) is (7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one.

What is the SMILES notation for (7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one?

The canonical SMILES for (7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(I)cn1[C@H](C(C)C)CO2.

What is the InChIKey of (7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one?

The InChIKey is DOCYOVOOOBEGKR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23ClINO4/c1-12(2)17-11-27-19-9-20(26-6-4-5-25-3)14(21)7-13(19)16-8-18(24)15(22)10-23(16)17/h7-10,12,17H,4-6,11H2,1-3H3/t17-/m0/s1.

What are the key properties of (7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one?

(7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one has a molecular weight of 503.76 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-chloro-10-iodo-3-(3-methoxypropoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one is sourced from PubChem (CID 139462096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).