4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline;4-propan-2-yl-2,3-dihydro-1H-quinoxaline;4-propan-2-yl-1,4-oxazepane

C76H112N8O2 — CID 159381652

About 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline;4-propan-2-yl-2,3-dihydro-1H-quinoxaline;4-propan-2-yl-1,4-oxazepane

4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline;4-propan-2-yl-2,3-dihydro-1H-quinoxaline;4-propan-2-yl-1,4-oxazepane (PubChem CID 159381652) has the molecular formula C76H112N8O2 and a molecular weight of 1169.79 g/mol. Its IUPAC name is 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline;4-propan-2-yl-2,3-dihydro-1H-quinoxaline;4-propan-2-yl-1,4-oxazepane.

Molecular Properties

• Compound Name: 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline;4-propan-2-yl-2,3-dihydro-1H-quinoxaline;4-propan-2-yl-1,4-oxazepane
• PubChem CID: 159381652
• Molecular Formula: C76H112N8O2
• Molecular Weight: 1169.79 g/mol
• Exact Mass: 1168.89
• IUPAC Name: 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline;4-propan-2-yl-2,3-dihydro-1H-quinoxaline;4-propan-2-yl-1,4-oxazepane
• SMILES: CC(C)N1CCCOCC1.CC(C)N1CCCc2ccccc21.CC(C)N1CCNc2ccccc21.CC(C)N1CCOc2ccccc21.CC(C)N1CCc2ccccc21.CC(C)N1CCc2ccccc2C1.CC(C)N1Cc2ccccc2C1
• InChI: InChI=1S/2C12H17N.C11H16N2.C11H15NO.2C11H15N.C8H17NO/c1-10(2)13-9-5-7-11-6-3-4-8-12(11)13;1-10(2)13-8-7-11-5-3-4-6-12(11)9-13;1-9(2)13-8-7-12-10-5-3-4-6-11(10)13;1-9(2)12-7-8-13-11-6-4-3-5-10(11)12;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)9-4-3-6-10-7-5-9/h3-4,6,8,10H,5,7,9H2,1-2H3;3-6,10H,7-9H2,1-2H3;3-6,9,12H,7-8H2,1-2H3;3-6,9H,7-8H2,1-2H3;2*3-6,9H,7-8H2,1-2H3;8H,3-7H2,1-2H3
• InChIKey: LKZHLHCPTRQAOQ-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 53.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.79
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline;4-propan-2-yl-2,3-dihydro-1H-quinoxaline;4-propan-2-yl-1,4-oxazepane?

The IUPAC name of 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline;4-propan-2-yl-2,3-dihydro-1H-quinoxaline;4-propan-2-yl-1,4-oxazepane (CID 159381652) is 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline;4-propan-2-yl-2,3-dihydro-1H-quinoxaline;4-propan-2-yl-1,4-oxazepane.

What is the SMILES notation for 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline;4-propan-2-yl-2,3-dihydro-1H-quinoxaline;4-propan-2-yl-1,4-oxazepane?

The canonical SMILES for 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline;4-propan-2-yl-2,3-dihydro-1H-quinoxaline;4-propan-2-yl-1,4-oxazepane is CC(C)N1CCCOCC1.CC(C)N1CCCc2ccccc21.CC(C)N1CCNc2ccccc21.CC(C)N1CCOc2ccccc21.CC(C)N1CCc2ccccc21.CC(C)N1CCc2ccccc2C1.CC(C)N1Cc2ccccc2C1.

What is the InChIKey of 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline;4-propan-2-yl-2,3-dihydro-1H-quinoxaline;4-propan-2-yl-1,4-oxazepane?

The InChIKey is LKZHLHCPTRQAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H17N.C11H16N2.C11H15NO.2C11H15N.C8H17NO/c1-10(2)13-9-5-7-11-6-3-4-8-12(11)13;1-10(2)13-8-7-11-5-3-4-6-12(11)9-13;1-9(2)13-8-7-12-10-5-3-4-6-11(10)13;1-9(2)12-7-8-13-11-6-4-3-5-10(11)12;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)9-4-3-6-10-7-5-9/h3-4,6,8,10H,5,7,9H2,1-2H3;3-6,10H,7-9H2,1-2H3;3-6,9,12H,7-8H2,1-2H3;3-6,9H,7-8H2,1-2H3;2*3-6,9H,7-8H2,1-2H3;8H,3-7H2,1-2H3.

What are the key properties of 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline;4-propan-2-yl-2,3-dihydro-1H-quinoxaline;4-propan-2-yl-1,4-oxazepane?

4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline;4-propan-2-yl-2,3-dihydro-1H-quinoxaline;4-propan-2-yl-1,4-oxazepane has a molecular weight of 1169.79 g/mol, XLogP of 15.91, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline;4-propan-2-yl-2,3-dihydro-1H-quinoxaline;4-propan-2-yl-1,4-oxazepane is sourced from PubChem (CID 159381652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).