1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one

C27H28FNO3 — CID 52942926

IUPAC1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one
SMILESO=C(CCCN1CCc2cc(OCc3ccccc3)ccc2C(O)C1)c1ccc(F)cc1
InChIInChI=1S/C27H28FNO3/c28-23-10-8-21(9-11-23)26(30)7-4-15-29-16-14-22-17-24(12-13-25(22)27(31)18-29)32-19-20-5-2-1-3-6-20/h1-3,5-6,8-13,17,27,31H,4,7,14-16,18-19H2
InChIKeyOZBIBLBGKRCAHD-UHFFFAOYSA-N
MW433.52 g/mol
LogP4.96
Rot. Bonds8

About 1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one

1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one (PubChem CID 52942926) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one
PubChem CID52942926
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Name1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one
SMILESO=C(CCCN1CCc2cc(OCc3ccccc3)ccc2C(O)C1)c1ccc(F)cc1
InChIInChI=1S/C27H28FNO3/c28-23-10-8-21(9-11-23)26(30)7-4-15-29-16-14-22-17-24(12-13-25(22)27(31)18-29)32-19-20-5-2-1-3-6-20/h1-3,5-6,8-13,17,27,31H,4,7,14-16,18-19H2
InChIKeyOZBIBLBGKRCAHD-UHFFFAOYSA-N
XLogP4.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one (CID 52942926) is 1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one is O=C(CCCN1CCc2cc(OCc3ccccc3)ccc2C(O)C1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one?
The InChIKey is OZBIBLBGKRCAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3/c28-23-10-8-21(9-11-23)26(30)7-4-15-29-16-14-22-17-24(12-13-25(22)27(31)18-29)32-19-20-5-2-1-3-6-20/h1-3,5-6,8-13,17,27,31H,4,7,14-16,18-19H2.
What are the key properties of 1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one?
1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one has a molecular weight of 433.52 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one is sourced from PubChem (CID 52942926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).