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

C21H24FNO3 — CID 140904776

IUPAC1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one
SMILESO=C(CCCN1CCc2cc(CO)ccc2C(O)C1)c1ccc(F)cc1
InChIInChI=1S/C21H24FNO3/c22-18-6-4-16(5-7-18)20(25)2-1-10-23-11-9-17-12-15(14-24)3-8-19(17)21(26)13-23/h3-8,12,21,24,26H,1-2,9-11,13-14H2
InChIKeyUTHUNYLADFIHAY-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.87
Rot. Bonds6

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

1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one (PubChem CID 140904776) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one
PubChem CID140904776
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one
SMILESO=C(CCCN1CCc2cc(CO)ccc2C(O)C1)c1ccc(F)cc1
InChIInChI=1S/C21H24FNO3/c22-18-6-4-16(5-7-18)20(25)2-1-10-23-11-9-17-12-15(14-24)3-8-19(17)21(26)13-23/h3-8,12,21,24,26H,1-2,9-11,13-14H2
InChIKeyUTHUNYLADFIHAY-UHFFFAOYSA-N
XLogP2.87
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one with MolForge

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Related Compounds

1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one
CID 52942926
8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 140904779
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
4-[(4aS,9bS)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-one
CID 70577808
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-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
1-(4-fluorophenyl)-4-(2-phenylmorpholin-4-yl)butan-1-one
CID 2893561
1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one
CID 1145579
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one
CID 22021641
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride
CID 91986243
1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one
CID 95560254

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one (CID 140904776) is 1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-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-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one is O=C(CCCN1CCc2cc(CO)ccc2C(O)C1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one?
The InChIKey is UTHUNYLADFIHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c22-18-6-4-16(5-7-18)20(25)2-1-10-23-11-9-17-12-15(14-24)3-8-19(17)21(26)13-23/h3-8,12,21,24,26H,1-2,9-11,13-14H2.
What are the key properties of 1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one?
1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one has a molecular weight of 357.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one is sourced from PubChem (CID 140904776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).