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

C20H22ClNO6 — CID 139462310

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

(7S)-2-chloro-3-(2-methoxyethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 139462310) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is (7S)-2-chloro-3-(2-methoxyethoxy)-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-(2-methoxyethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
• PubChem CID: 139462310
• Molecular Formula: C20H22ClNO6
• Molecular Weight: 407.85 g/mol
• Exact Mass: 407.11
• IUPAC Name: (7S)-2-chloro-3-(2-methoxyethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
• SMILES: COCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@@H](C(C)C)CO2
• InChI: InChI=1S/C20H22ClNO6/c1-11(2)16-10-28-18-8-19(27-5-4-26-3)14(21)6-12(18)15-7-17(23)13(20(24)25)9-22(15)16/h6-9,11,16H,4-5,10H2,1-3H3,(H,24,25)/t16-/m1/s1
• InChIKey: MWDUSBAQOFOSTM-MRXNPFEDSA-N
• XLogP: 3.48
• TPSA: 86.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.85
LogP ≤ 5	3.48
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-(2-methoxyethoxy)-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-(2-methoxyethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 139462310) is (7S)-2-chloro-3-(2-methoxyethoxy)-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-(2-methoxyethoxy)-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-(2-methoxyethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is COCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@@H](C(C)C)CO2.

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

The InChIKey is MWDUSBAQOFOSTM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-11(2)16-10-28-18-8-19(27-5-4-26-3)14(21)6-12(18)15-7-17(23)13(20(24)25)9-22(15)16/h6-9,11,16H,4-5,10H2,1-3H3,(H,24,25)/t16-/m1/s1.

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

(7S)-2-chloro-3-(2-methoxyethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 407.85 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-chloro-3-(2-methoxyethoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 139462310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).