[7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone

C26H34N4O2 — CID 125168127

About [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone

[7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone (PubChem CID 125168127) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone
• PubChem CID: 125168127
• Molecular Formula: C26H34N4O2
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.27
• IUPAC Name: [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone
• SMILES: CN(Cc1ccc2c(c1)CN(C(=O)[C@@H]1CC13CCCC3)CCO2)Cc1cc(C2CC2)n[nH]1
• InChI: InChI=1S/C26H34N4O2/c1-29(17-21-13-23(28-27-21)19-5-6-19)15-18-4-7-24-20(12-18)16-30(10-11-32-24)25(31)22-14-26(22)8-2-3-9-26/h4,7,12-13,19,22H,2-3,5-6,8-11,14-17H2,1H3,(H,27,28)/t22-/m0/s1
• InChIKey: LQCHAJRJNHLCBE-QFIPXVFZSA-N
• XLogP: 4.22
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone?

The IUPAC name of [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone (CID 125168127) is [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone.

What is the SMILES notation for [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone?

The canonical SMILES for [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone is CN(Cc1ccc2c(c1)CN(C(=O)[C@@H]1CC13CCCC3)CCO2)Cc1cc(C2CC2)n[nH]1.

What is the InChIKey of [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone?

The InChIKey is LQCHAJRJNHLCBE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-29(17-21-13-23(28-27-21)19-5-6-19)15-18-4-7-24-20(12-18)16-30(10-11-32-24)25(31)22-14-26(22)8-2-3-9-26/h4,7,12-13,19,22H,2-3,5-6,8-11,14-17H2,1H3,(H,27,28)/t22-/m0/s1.

What are the key properties of [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone?

[7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone has a molecular weight of 434.58 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-spiro[2.4]heptan-2-yl]methanone is sourced from PubChem (CID 125168127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).