5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;2-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine

C70H91N3O4 — CID 159794992

About 5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;2-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine

5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;2-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 159794992) has the molecular formula C70H91N3O4 and a molecular weight of 1038.51 g/mol. Its IUPAC name is 5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;2-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

• Compound Name: 5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;2-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
• PubChem CID: 159794992
• Molecular Formula: C70H91N3O4
• Molecular Weight: 1038.51 g/mol
• Exact Mass: 1037.70
• IUPAC Name: 5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;2-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine
• SMILES: CC(C)C1Cc2ccccc2C1.CC(C)N1CCOc2ccccc2C1.CC(C)N1CCc2ccccc2CC1.CC(C)c1ccc2c(c1)CNC2=O.CC(C)c1ccc2c(c1)COC2.CC(C)c1ccc2occc2c1
• InChI: InChI=1S/C13H19N.C12H17NO.C12H16.C11H13NO.C11H14O.C11H12O/c1-11(2)14-9-7-12-5-3-4-6-13(12)8-10-14;1-10(2)13-7-8-14-12-6-4-3-5-11(12)9-13;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-7(2)8-3-4-10-9(5-8)6-12-11(10)13;1-8(2)9-3-4-10-6-12-7-11(10)5-9;1-8(2)9-3-4-11-10(7-9)5-6-12-11/h3-6,11H,7-10H2,1-2H3;3-6,10H,7-9H2,1-2H3;3-6,9,12H,7-8H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-5,8H,6-7H2,1-2H3;3-8H,1-2H3
• InChIKey: NJAYEKCTLDGFQM-UHFFFAOYSA-N
• XLogP: 16.29
• TPSA: 67.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.51
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;2-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?

The IUPAC name of 5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;2-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine (CID 159794992) is 5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;2-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine.

What is the SMILES notation for 5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;2-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?

The canonical SMILES for 5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;2-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine is CC(C)C1Cc2ccccc2C1.CC(C)N1CCOc2ccccc2C1.CC(C)N1CCc2ccccc2CC1.CC(C)c1ccc2c(c1)CNC2=O.CC(C)c1ccc2c(c1)COC2.CC(C)c1ccc2occc2c1.

What is the InChIKey of 5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;2-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?

The InChIKey is NJAYEKCTLDGFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C12H17NO.C12H16.C11H13NO.C11H14O.C11H12O/c1-11(2)14-9-7-12-5-3-4-6-13(12)8-10-14;1-10(2)13-7-8-14-12-6-4-3-5-11(12)9-13;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-7(2)8-3-4-10-9(5-8)6-12-11(10)13;1-8(2)9-3-4-10-6-12-7-11(10)5-9;1-8(2)9-3-4-11-10(7-9)5-6-12-11/h3-6,11H,7-10H2,1-2H3;3-6,10H,7-9H2,1-2H3;3-6,9,12H,7-8H2,1-2H3;3-5,7H,6H2,1-2H3,(H,12,13);3-5,8H,6-7H2,1-2H3;3-8H,1-2H3.

What are the key properties of 5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;2-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine?

5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;2-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 1038.51 g/mol, XLogP of 16.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-dihydro-2-benzofuran;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;2-propan-2-yl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydroisoindol-1-one;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 159794992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).