methyl 3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C26H25N3O7 — CID 42171545

About methyl 3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 42171545) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is methyl 3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• PubChem CID: 42171545
• Molecular Formula: C26H25N3O7
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.17
• IUPAC Name: methyl 3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
• SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)[C@@H]1COc3ccccc3O1)CC2
• InChI: InChI=1S/C26H25N3O7/c1-33-26(32)24-18-8-10-28(25(31)22-16-35-19-6-2-3-7-20(19)36-22)11-12-29(18)23(30)13-21(24)34-15-17-5-4-9-27-14-17/h2-7,9,13-14,22H,8,10-12,15-16H2,1H3/t22-/m0/s1
• InChIKey: IMTFDAIFDWAUCX-QFIPXVFZSA-N
• XLogP: 1.83
• TPSA: 109.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The IUPAC name of methyl 3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 42171545) is methyl 3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

What is the SMILES notation for methyl 3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The canonical SMILES for methyl 3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)[C@@H]1COc3ccccc3O1)CC2.

What is the InChIKey of methyl 3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

The InChIKey is IMTFDAIFDWAUCX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-33-26(32)24-18-8-10-28(25(31)22-16-35-19-6-2-3-7-20(19)36-22)11-12-29(18)23(30)13-21(24)34-15-17-5-4-9-27-14-17/h2-7,9,13-14,22H,8,10-12,15-16H2,1H3/t22-/m0/s1.

What are the key properties of methyl 3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?

methyl 3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 491.50 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 42171545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).