ethane;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine

C122H194N10O2 — CID 158528982

About ethane;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine

ethane;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine (PubChem CID 158528982) has the molecular formula C122H194N10O2 and a molecular weight of 1832.96 g/mol. Its IUPAC name is ethane;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine.

Molecular Properties

• Compound Name: ethane;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine
• PubChem CID: 158528982
• Molecular Formula: C122H194N10O2
• Molecular Weight: 1832.96 g/mol
• Exact Mass: 1831.54
• IUPAC Name: ethane;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCCCCc2ccccc21.CN1CCCCc2ccccc21.CN1CCCc2ccccc21.CN1CCCc2ccccc2C1.CN1CCOc2ccccc21.CN1CCOc2ccccc2C1.CN1CCc2ccccc21.CN1CCc2ccccc2C1.CN1CCc2ccccc2CC1.CN1Cc2ccccc2C1
• InChI: InChI=1S/C12H17N.3C11H15N.C10H13NO.2C10H13N.C9H11NO.2C9H11N.10C2H6/c1-13-10-6-2-3-7-11-8-4-5-9-12(11)13;1-12-9-5-4-7-10-6-2-3-8-11(10)12;1-12-8-4-7-10-5-2-3-6-11(10)9-12;1-12-8-6-10-4-2-3-5-11(10)7-9-12;1-11-6-7-12-10-5-3-2-4-9(10)8-11;1-11-8-4-6-9-5-2-3-7-10(9)11;1-11-7-6-9-4-2-3-5-10(9)8-11;1-10-6-7-11-9-5-3-2-4-8(9)10;1-10-6-8-4-2-3-5-9(8)7-10;1-10-7-6-8-4-2-3-5-9(8)10;10*1-2/h4-5,8-9H,2-3,6-7,10H2,1H3;2-3,6,8H,4-5,7,9H2,1H3;2-3,5-6H,4,7-9H2,1H3;2-5H,6-9H2,1H3;2-5H,6-8H2,1H3;2-3,5,7H,4,6,8H2,1H3;2-5H,6-8H2,1H3;2-5H,6-7H2,1H3;2*2-5H,6-7H2,1H3;10*1-2H3
• InChIKey: HNDCHCKDOFVJFT-UHFFFAOYSA-N
• XLogP: 29.43
• TPSA: 50.86 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1832.96
LogP ≤ 5	29.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine?

The IUPAC name of ethane;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine (CID 158528982) is ethane;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine.

What is the SMILES notation for ethane;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine?

The canonical SMILES for ethane;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCCCCc2ccccc21.CN1CCCCc2ccccc21.CN1CCCc2ccccc21.CN1CCCc2ccccc2C1.CN1CCOc2ccccc21.CN1CCOc2ccccc2C1.CN1CCc2ccccc21.CN1CCc2ccccc2C1.CN1CCc2ccccc2CC1.CN1Cc2ccccc2C1.

What is the InChIKey of ethane;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine?

The InChIKey is HNDCHCKDOFVJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.3C11H15N.C10H13NO.2C10H13N.C9H11NO.2C9H11N.10C2H6/c1-13-10-6-2-3-7-11-8-4-5-9-12(11)13;1-12-9-5-4-7-10-6-2-3-8-11(10)12;1-12-8-4-7-10-5-2-3-6-11(10)9-12;1-12-8-6-10-4-2-3-5-11(10)7-9-12;1-11-6-7-12-10-5-3-2-4-9(10)8-11;1-11-8-4-6-9-5-2-3-7-10(9)11;1-11-7-6-9-4-2-3-5-10(9)8-11;1-10-6-7-11-9-5-3-2-4-8(9)10;1-10-6-8-4-2-3-5-9(8)7-10;1-10-7-6-8-4-2-3-5-9(8)10;10*1-2/h4-5,8-9H,2-3,6-7,10H2,1H3;2-3,6,8H,4-5,7,9H2,1H3;2-3,5-6H,4,7-9H2,1H3;2-5H,6-9H2,1H3;2-5H,6-8H2,1H3;2-3,5,7H,4,6,8H2,1H3;2-5H,6-8H2,1H3;2-5H,6-7H2,1H3;2*2-5H,6-7H2,1H3;10*1-2H3.

What are the key properties of ethane;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine?

ethane;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine has a molecular weight of 1832.96 g/mol, XLogP of 29.43, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-methyl-3,5-dihydro-2H-1,4-benzoxazepine;4-methyl-2,3-dihydro-1,4-benzoxazine;1-methyl-2,3-dihydroindole;2-methyl-1,3-dihydroisoindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-methyl-1,2,4,5-tetrahydro-3-benzazepine;1-methyl-3,4,5,6-tetrahydro-2H-1-benzazocine is sourced from PubChem (CID 158528982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).