methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate

C27H33N3O6 — CID 45218924

About methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate

methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate (PubChem CID 45218924) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate
• PubChem CID: 45218924
• Molecular Formula: C27H33N3O6
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.24
• IUPAC Name: methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate
• SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccc3c(c1)CCO3)CC2
• InChI: InChI=1S/C27H33N3O6/c1-34-23-16-24(31)29-13-12-28(17-18-6-7-22-19(15-18)9-14-36-22)11-8-20(29)25(23)26(32)30-10-4-3-5-21(30)27(33)35-2/h6-7,15-16,21H,3-5,8-14,17H2,1-2H3
• InChIKey: XAFYQQRKZHGYGX-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 90.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate?

The IUPAC name of methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate (CID 45218924) is methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate.

What is the SMILES notation for methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate?

The canonical SMILES for methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccc3c(c1)CCO3)CC2.

What is the InChIKey of methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate?

The InChIKey is XAFYQQRKZHGYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-34-23-16-24(31)29-13-12-28(17-18-6-7-22-19(15-18)9-14-36-22)11-8-20(29)25(23)26(32)30-10-4-3-5-21(30)27(33)35-2/h6-7,15-16,21H,3-5,8-14,17H2,1-2H3.

What are the key properties of methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate?

methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate is sourced from PubChem (CID 45218924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).