(7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

C21H24ClNO6 — CID 139581881

About (7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

(7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 139581881) has the molecular formula C21H24ClNO6 and a molecular weight of 421.88 g/mol. Its IUPAC name is (7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
• PubChem CID: 139581881
• Molecular Formula: C21H24ClNO6
• Molecular Weight: 421.88 g/mol
• Exact Mass: 421.13
• IUPAC Name: (7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
• SMILES: COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@@H](C(C)C)CO2
• InChI: InChI=1S/C21H24ClNO6/c1-12(2)17-11-29-19-9-20(28-6-4-5-27-3)15(22)7-13(19)16-8-18(24)14(21(25)26)10-23(16)17/h7-10,12,17H,4-6,11H2,1-3H3,(H,25,26)/t17-/m1/s1
• InChIKey: HVBMZIVDVKAMGA-QGZVFWFLSA-N
• XLogP: 3.87
• TPSA: 86.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.88
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
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 (7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

The IUPAC name of (7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 139581881) is (7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

What is the SMILES notation for (7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

The canonical SMILES for (7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@@H](C(C)C)CO2.

What is the InChIKey of (7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

The InChIKey is HVBMZIVDVKAMGA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24ClNO6/c1-12(2)17-11-29-19-9-20(28-6-4-5-27-3)15(22)7-13(19)16-8-18(24)14(21(25)26)10-23(16)17/h7-10,12,17H,4-6,11H2,1-3H3,(H,25,26)/t17-/m1/s1.

What are the key properties of (7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

(7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 421.88 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 139581881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).