ethane;methane;5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazepine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine

C84H164N6O — CID 162163004

About ethane;methane;5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazepine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine

ethane;methane;5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazepine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 162163004) has the molecular formula C84H164N6O and a molecular weight of 1274.28 g/mol. Its IUPAC name is ethane;methane;5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazepine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

• Compound Name: ethane;methane;5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazepine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine
• PubChem CID: 162163004
• Molecular Formula: C84H164N6O
• Molecular Weight: 1274.28 g/mol
• Exact Mass: 1273.30
• IUPAC Name: ethane;methane;5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazepine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine
• SMILES: C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCc2ccccc21.CC(C)N1CCCOc2ccccc21.CC(C)N1CCCc2ccccc21.CC(C)N1CCc2ccccc21
• InChI: InChI=1S/C13H19N.C12H17NO.C12H17N.C11H15N.C8H17N.C7H15N.10C2H6.CH4/c1-11(2)14-10-6-5-8-12-7-3-4-9-13(12)14;1-10(2)13-8-5-9-14-12-7-4-3-6-11(12)13;1-10(2)13-9-5-7-11-6-3-4-8-12(11)13;1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8;10*1-2;/h3-4,7,9,11H,5-6,8,10H2,1-2H3;3-4,6-7,10H,5,8-9H2,1-2H3;3-4,6,8,10H,5,7,9H2,1-2H3;3-6,9H,7-8H2,1-2H3;8H,3-7H2,1-2H3;7H,3-6H2,1-2H3;10*1-2H3;1H4
• InChIKey: ZMSZHRVDDBJTJI-UHFFFAOYSA-N
• XLogP: 25.50
• TPSA: 28.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1274.28
LogP ≤ 5	25.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;methane;5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazepine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine?

The IUPAC name of ethane;methane;5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazepine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine (CID 162163004) is ethane;methane;5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazepine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine.

What is the SMILES notation for ethane;methane;5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazepine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine?

The canonical SMILES for ethane;methane;5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazepine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCc2ccccc21.CC(C)N1CCCOc2ccccc21.CC(C)N1CCCc2ccccc21.CC(C)N1CCc2ccccc21.

What is the InChIKey of ethane;methane;5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazepine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine?

The InChIKey is ZMSZHRVDDBJTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C12H17NO.C12H17N.C11H15N.C8H17N.C7H15N.10C2H6.CH4/c1-11(2)14-10-6-5-8-12-7-3-4-9-13(12)14;1-10(2)13-8-5-9-14-12-7-4-3-6-11(12)13;1-10(2)13-9-5-7-11-6-3-4-8-12(11)13;1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8;10*1-2;/h3-4,7,9,11H,5-6,8,10H2,1-2H3;3-4,6-7,10H,5,8-9H2,1-2H3;3-4,6,8,10H,5,7,9H2,1-2H3;3-6,9H,7-8H2,1-2H3;8H,3-7H2,1-2H3;7H,3-6H2,1-2H3;10*1-2H3;1H4.

What are the key properties of ethane;methane;5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazepine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine?

ethane;methane;5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazepine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 1274.28 g/mol, XLogP of 25.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methane;5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazepine;1-propan-2-yl-2,3-dihydroindole;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 162163004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).