4-[5-(1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1,2-diphenylbutan-1-ol

C30H31NO2 — CID 12018112

IUPAC4-[5-(1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1,2-diphenylbutan-1-ol
SMILESOC(c1ccccc1)C(CCN1CC=C(c2cccc3ccoc23)CCC1)c1ccccc1
InChIInChI=1S/C30H31NO2/c32-29(25-11-5-2-6-12-25)27(23-9-3-1-4-10-23)17-21-31-19-8-14-24(16-20-31)28-15-7-13-26-18-22-33-30(26)28/h1-7,9-13,15-16,18,22,27,29,32H,8,14,17,19-21H2
InChIKeyDPXOXCHLHXCMNN-UHFFFAOYSA-N
MW437.58 g/mol
LogP6.82
Rot. Bonds7

About 4-[5-(1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1,2-diphenylbutan-1-ol

4-[5-(1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1,2-diphenylbutan-1-ol (PubChem CID 12018112) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-[5-(1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1,2-diphenylbutan-1-ol.

Molecular Properties

Compound Name4-[5-(1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1,2-diphenylbutan-1-ol
PubChem CID12018112
Molecular FormulaC30H31NO2
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC Name4-[5-(1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1,2-diphenylbutan-1-ol
SMILESOC(c1ccccc1)C(CCN1CC=C(c2cccc3ccoc23)CCC1)c1ccccc1
InChIInChI=1S/C30H31NO2/c32-29(25-11-5-2-6-12-25)27(23-9-3-1-4-10-23)17-21-31-19-8-14-24(16-20-31)28-15-7-13-26-18-22-33-30(26)28/h1-7,9-13,15-16,18,22,27,29,32H,8,14,17,19-21H2
InChIKeyDPXOXCHLHXCMNN-UHFFFAOYSA-N
XLogP6.82
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1,2-diphenylbutan-1-ol?
The IUPAC name of 4-[5-(1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1,2-diphenylbutan-1-ol (CID 12018112) is 4-[5-(1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1,2-diphenylbutan-1-ol.
What is the SMILES notation for 4-[5-(1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1,2-diphenylbutan-1-ol?
The canonical SMILES for 4-[5-(1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1,2-diphenylbutan-1-ol is OC(c1ccccc1)C(CCN1CC=C(c2cccc3ccoc23)CCC1)c1ccccc1.
What is the InChIKey of 4-[5-(1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1,2-diphenylbutan-1-ol?
The InChIKey is DPXOXCHLHXCMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO2/c32-29(25-11-5-2-6-12-25)27(23-9-3-1-4-10-23)17-21-31-19-8-14-24(16-20-31)28-15-7-13-26-18-22-33-30(26)28/h1-7,9-13,15-16,18,22,27,29,32H,8,14,17,19-21H2.
What are the key properties of 4-[5-(1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1,2-diphenylbutan-1-ol?
4-[5-(1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1,2-diphenylbutan-1-ol has a molecular weight of 437.58 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1,2-diphenylbutan-1-ol is sourced from PubChem (CID 12018112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).