3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C19H19F2NO — CID 146145831

IUPAC3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESOc1ccc2c(c1)CCN(C/C=C/c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C19H19F2NO/c20-18-6-3-14(12-19(18)21)2-1-9-22-10-7-15-4-5-17(23)13-16(15)8-11-22/h1-6,12-13,23H,7-11H2/b2-1+
InChIKeyCASOZTQOYMFKTR-OWOJBTEDSA-N
MW315.36 g/mol
LogP3.78
Rot. Bonds3

About 3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol

3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 146145831) has the molecular formula C19H19F2NO and a molecular weight of 315.36 g/mol. Its IUPAC name is 3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID146145831
Molecular FormulaC19H19F2NO
Molecular Weight315.36 g/mol
Exact Mass315.14
IUPAC Name3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESOc1ccc2c(c1)CCN(C/C=C/c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C19H19F2NO/c20-18-6-3-14(12-19(18)21)2-1-9-22-10-7-15-4-5-17(23)13-16(15)8-11-22/h1-6,12-13,23H,7-11H2/b2-1+
InChIKeyCASOZTQOYMFKTR-OWOJBTEDSA-N
XLogP3.78
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol with MolForge

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Related Compounds

3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 166186847
1-[3-(3,4-difluorophenyl)prop-2-enyl]-4-(3-fluoro-2-pyridinyl)piperazine
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(2R)-1-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]pyrrolidine-2-carboxylic acid
CID 122038301
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4-(3-bromoprop-1-enyl)-1,2-difluorobenzene
CID 4997890
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CID 4021995
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CID 156899892
1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]
CID 58046534
[4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate
CID 74224118
N-(3,4-difluorophenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanamide;hydrochloride
CID 91962017
3-(3-bromoprop-1-enyl)bicyclo[4.2.0]octa-1(6),2,4-triene
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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of 3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 146145831) is 3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for 3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for 3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol is Oc1ccc2c(c1)CCN(C/C=C/c1ccc(F)c(F)c1)CC2.
What is the InChIKey of 3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is CASOZTQOYMFKTR-OWOJBTEDSA-N. The full InChI is InChI=1S/C19H19F2NO/c20-18-6-3-14(12-19(18)21)2-1-9-22-10-7-15-4-5-17(23)13-16(15)8-11-22/h1-6,12-13,23H,7-11H2/b2-1+.
What are the key properties of 3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 315.36 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 146145831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).