1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one

C26H26FNO2 — CID 1145579

IUPAC1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one
SMILESO=C(CCCN1CCc2ccccc2[C@@](O)(c2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C26H26FNO2/c27-23-14-12-21(13-15-23)25(29)11-6-17-28-18-16-20-7-4-5-10-24(20)26(30,19-28)22-8-2-1-3-9-22/h1-5,7-10,12-15,30H,6,11,16-19H2/t26-/m0/s1
InChIKeyJWZRVYDLYIOJEI-SANMLTNESA-N
MW403.50 g/mol
LogP4.58
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one

1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one (PubChem CID 1145579) has the molecular formula C26H26FNO2 and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one
PubChem CID1145579
Molecular FormulaC26H26FNO2
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Name1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one
SMILESO=C(CCCN1CCc2ccccc2[C@@](O)(c2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C26H26FNO2/c27-23-14-12-21(13-15-23)25(29)11-6-17-28-18-16-20-7-4-5-10-24(20)26(30,19-28)22-8-2-1-3-9-22/h1-5,7-10,12-15,30H,6,11,16-19H2/t26-/m0/s1
InChIKeyJWZRVYDLYIOJEI-SANMLTNESA-N
XLogP4.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
1-(4-fluorophenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride
CID 22990894
4-(3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepin-2-yl)-1-(4-fluorophenyl)butan-1-one;dihydrochloride
CID 3045199
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one
CID 67739787
1-(4-fluorophenyl)-4-(2-phenylmorpholin-4-yl)butan-1-one
CID 2893561
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
CID 18621486
1-(4-fluorophenyl)-4-[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]butan-1-one
CID 67760392
1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one
CID 140904776
4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 11058213
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one (CID 1145579) is 1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one is O=C(CCCN1CCc2ccccc2[C@@](O)(c2ccccc2)C1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one?
The InChIKey is JWZRVYDLYIOJEI-SANMLTNESA-N. The full InChI is InChI=1S/C26H26FNO2/c27-23-14-12-21(13-15-23)25(29)11-6-17-28-18-16-20-7-4-5-10-24(20)26(30,19-28)22-8-2-1-3-9-22/h1-5,7-10,12-15,30H,6,11,16-19H2/t26-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one?
1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one has a molecular weight of 403.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one is sourced from PubChem (CID 1145579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).