methyl N-[(10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl)oxymethyl]carbamate

C21H23ClN2O6 — CID 170048043

About methyl N-[(10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl)oxymethyl]carbamate

methyl N-[(10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl)oxymethyl]carbamate (PubChem CID 170048043) has the molecular formula C21H23ClN2O6 and a molecular weight of 434.88 g/mol. Its IUPAC name is methyl N-[(10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl)oxymethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl)oxymethyl]carbamate
• PubChem CID: 170048043
• Molecular Formula: C21H23ClN2O6
• Molecular Weight: 434.88 g/mol
• Exact Mass: 434.12
• IUPAC Name: methyl N-[(10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl)oxymethyl]carbamate
• SMILES: COC(=O)NCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1C(C(C)C)CO2
• InChI: InChI=1S/C21H23ClN2O6/c1-11(2)17-9-29-19-7-20(30-10-23-21(27)28-4)15(22)5-13(19)16-6-18(26)14(12(3)25)8-24(16)17/h5-8,11,17H,9-10H2,1-4H3,(H,23,27)
• InChIKey: NAQZDMGVQVBSKW-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.88
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[(10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl)oxymethyl]carbamate (CID 170048043) is methyl N-[(10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl)oxymethyl]carbamate.

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

The canonical SMILES for methyl N-[(10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl)oxymethyl]carbamate is COC(=O)NCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1C(C(C)C)CO2.

What is the InChIKey of methyl N-[(10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl)oxymethyl]carbamate?

The InChIKey is NAQZDMGVQVBSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6/c1-11(2)17-9-29-19-7-20(30-10-23-21(27)28-4)15(22)5-13(19)16-6-18(26)14(12(3)25)8-24(16)17/h5-8,11,17H,9-10H2,1-4H3,(H,23,27).

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

methyl N-[(10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl)oxymethyl]carbamate has a molecular weight of 434.88 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl)oxymethyl]carbamate is sourced from PubChem (CID 170048043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).