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

C₂₆H₂₉ClN₂O₄ — CID 139462321

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

(7R)-2-chloro-3-(3-methoxypropoxy)-10-(3-methyl-2-pyridinyl)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one (PubChem CID 139462321) has the molecular formula C₂₆H₂₉ClN₂O₄ and a molecular weight of 468.98 g/mol. Its IUPAC name is (7R)-2-chloro-3-(3-methoxypropoxy)-10-(3-methyl-2-pyridinyl)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one.

Molecular Properties

• Compound Name: (7R)-2-chloro-3-(3-methoxypropoxy)-10-(3-methyl-2-pyridinyl)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one
• PubChem CID: 139462321
• Molecular Formula: C₂₆H₂₉ClN₂O₄
• Molecular Weight: 468.98 g/mol
• Exact Mass: 468.18
• IUPAC Name: (7R)-2-chloro-3-(3-methoxypropoxy)-10-(3-methyl-2-pyridinyl)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one
• SMILES: COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(-c3ncccc3C)cn1[C@H](C(C)C)CO2
• InChI: InChI=1S/C26H29ClN2O4/c1-16(2)22-15-33-24-13-25(32-10-6-9-31-4)20(27)11-18(24)21-12-23(30)19(14-29(21)22)26-17(3)7-5-8-28-26/h5,7-8,11-14,16,22H,6,9-10,15H2,1-4H3/t22-/m0/s1
• InChIKey: FKDGPTHMBMMUIE-QFIPXVFZSA-N
• XLogP: 5.54
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.98
LogP ≤ 5	5.54
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 (7R)-2-chloro-3-(3-methoxypropoxy)-10-(3-methyl-2-pyridinyl)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one?

The IUPAC name of (7R)-2-chloro-3-(3-methoxypropoxy)-10-(3-methyl-2-pyridinyl)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one (CID 139462321) is (7R)-2-chloro-3-(3-methoxypropoxy)-10-(3-methyl-2-pyridinyl)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one.

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

The canonical SMILES for (7R)-2-chloro-3-(3-methoxypropoxy)-10-(3-methyl-2-pyridinyl)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(-c3ncccc3C)cn1[C@H](C(C)C)CO2.

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

The InChIKey is FKDGPTHMBMMUIE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-16(2)22-15-33-24-13-25(32-10-6-9-31-4)20(27)11-18(24)21-12-23(30)19(14-29(21)22)26-17(3)7-5-8-28-26/h5,7-8,11-14,16,22H,6,9-10,15H2,1-4H3/t22-/m0/s1.

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

(7R)-2-chloro-3-(3-methoxypropoxy)-10-(3-methyl-2-pyridinyl)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one has a molecular weight of 468.98 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-chloro-3-(3-methoxypropoxy)-10-(3-methyl-2-pyridinyl)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one is sourced from PubChem (CID 139462321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139462321 — identifiers, structure, computed properties (public domain)

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