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

C₂₂H₂₆ClNO₄S — CID 159112227

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

10-acetyl-2-chloro-3-(2-ethylsulfanylethoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one (PubChem CID 159112227) has the molecular formula C₂₂H₂₆ClNO₄S and a molecular weight of 435.97 g/mol. Its IUPAC name is 10-acetyl-2-chloro-3-(2-ethylsulfanylethoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one.

Molecular Properties

• Compound Name: 10-acetyl-2-chloro-3-(2-ethylsulfanylethoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one
• PubChem CID: 159112227
• Molecular Formula: C₂₂H₂₆ClNO₄S
• Molecular Weight: 435.97 g/mol
• Exact Mass: 435.13
• IUPAC Name: 10-acetyl-2-chloro-3-(2-ethylsulfanylethoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one
• SMILES: CCSCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1C(C(C)C)CO2
• InChI: InChI=1S/C22H26ClNO4S/c1-5-29-7-6-27-22-10-21-15(8-17(22)23)18-9-20(26)16(14(4)25)11-24(18)19(12-28-21)13(2)3/h8-11,13,19H,5-7,12H2,1-4H3
• InChIKey: CCNNRGPNAZYZMD-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 57.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.97
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 10-acetyl-2-chloro-3-(2-ethylsulfanylethoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one (CID 159112227) is 10-acetyl-2-chloro-3-(2-ethylsulfanylethoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one.

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

The canonical SMILES for 10-acetyl-2-chloro-3-(2-ethylsulfanylethoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one is CCSCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1C(C(C)C)CO2.

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

The InChIKey is CCNNRGPNAZYZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4S/c1-5-29-7-6-27-22-10-21-15(8-17(22)23)18-9-20(26)16(14(4)25)11-24(18)19(12-28-21)13(2)3/h8-11,13,19H,5-7,12H2,1-4H3.

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

10-acetyl-2-chloro-3-(2-ethylsulfanylethoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one has a molecular weight of 435.97 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-acetyl-2-chloro-3-(2-ethylsulfanylethoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one is sourced from PubChem (CID 159112227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159112227 — identifiers, structure, computed properties (public domain)

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