4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one

C30H39N3O3 — CID 139483847

About 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 139483847) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one
• PubChem CID: 139483847
• Molecular Formula: C30H39N3O3
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.30
• IUPAC Name: 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: CCC1CC2(C1)CC(Nc1ccc3c(c1)C(=O)N(CC(O)CN1CCc4ccccc4C1)CCO3)C2
• InChI: InChI=1S/C30H39N3O3/c1-2-21-14-30(15-21)16-25(17-30)31-24-7-8-28-27(13-24)29(35)33(11-12-36-28)20-26(34)19-32-10-9-22-5-3-4-6-23(22)18-32/h3-8,13,21,25-26,31,34H,2,9-12,14-20H2,1H3
• InChIKey: TUPSXLVJFVRIBS-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one?

The IUPAC name of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 139483847) is 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one?

The canonical SMILES for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one is CCC1CC2(C1)CC(Nc1ccc3c(c1)C(=O)N(CC(O)CN1CCc4ccccc4C1)CCO3)C2.

What is the InChIKey of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one?

The InChIKey is TUPSXLVJFVRIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-2-21-14-30(15-21)16-25(17-30)31-24-7-8-28-27(13-24)29(35)33(11-12-36-28)20-26(34)19-32-10-9-22-5-3-4-6-23(22)18-32/h3-8,13,21,25-26,31,34H,2,9-12,14-20H2,1H3.

What are the key properties of 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one?

4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 489.66 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 139483847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).