(E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride

C31H37ClFN3O2 — CID 44534169

IUPAC(E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride
SMILESCc1cc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4cccc(F)c4)CC2)CC3)on1.Cl
InChIInChI=1S/C31H36FN3O2.ClH/c1-22-19-30(37-34-22)27-9-8-25-14-17-35(18-15-26(25)21-27)16-13-23-5-10-29(11-6-23)33-31(36)12-7-24-3-2-4-28(32)20-24;/h2-4,7-9,12,19-21,23,29H,5-6,10-11,13-18H2,1H3,(H,33,36);1H/b12-7+;
InChIKeyFXVRRLYWDQCNIK-RRAJOLSVSA-N
MW538.11 g/mol
LogP6.39
Rot. Bonds7

About (E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride

(E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride (PubChem CID 44534169) has the molecular formula C31H37ClFN3O2 and a molecular weight of 538.11 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride
PubChem CID44534169
Molecular FormulaC31H37ClFN3O2
Molecular Weight538.11 g/mol
Exact Mass537.26
IUPAC Name(E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride
SMILESCc1cc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4cccc(F)c4)CC2)CC3)on1.Cl
InChIInChI=1S/C31H36FN3O2.ClH/c1-22-19-30(37-34-22)27-9-8-25-14-17-35(18-15-26(25)21-27)16-13-23-5-10-29(11-6-23)33-31(36)12-7-24-3-2-4-28(32)20-24;/h2-4,7-9,12,19-21,23,29H,5-6,10-11,13-18H2,1H3,(H,33,36);1H/b12-7+;
InChIKeyFXVRRLYWDQCNIK-RRAJOLSVSA-N
XLogP6.39
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.11
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride with MolForge

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Related Compounds

N-cyclohexyl-5-(4-methylphenyl)-3-isoxazolecarboxamide
CID 1093785
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[3-fluoro-4-(3-methylisoxazol-5-yl)phenyl]ethane-1,2-dione
CID 44191581
(R)-N-(1-cyanoethyl)-3-(5-(4-((tetrahydro-2H-pyran-4-ylamino)methyl)phenyl)isoxazol-3-yl)benzamide
CID 49850059
(R)-N-(1-cyanoethyl)-3-(5-(4-((isopropylamino)methyl)phenyl)isoxazol-3-yl)benzamide
CID 51346850
(S)-N-(1-cyanoethyl)-3-(5-(4-((tetrahydro-2H-pyran-4-ylamino)methyl)phenyl)isoxazol-3-yl)benzamide
CID 53320224
N-(cyanomethyl)-3-(5-(4-((tetrahydro-2H-pyran-4-ylamino)methyl)phenyl)isoxazol-3-yl)benzamide
CID 53322873
N-isopropyl-3-(5-(4-((tetrahydro-2H-pyran-4-ylamino)methyl)phenyl)isoxazol-3-yl)benzamide
CID 53325496
(3S,6S)-4-(5-(4-fluorophenyl)isoxazole-3-carbonyl)-3-isobutyl-6-phenylpiperazin-2-one
CID 60143027
(3S,6S)-4-(5-(4-fluorophenyl)isoxazole-3-carbonyl)-3-isobutyl-6-(p-tolyl)piperazin-2-one
CID 68158109
N-benzyl-2-(3-methyl-1,2-oxazol-5-yl)benzamide
CID 1257994
(E)-3-(4-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride
CID 44534121
(E)-3-(2-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride
CID 44534171

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride (CID 44534169) is (E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride is Cc1cc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)/C=C/c4cccc(F)c4)CC2)CC3)on1.Cl.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride?
The InChIKey is FXVRRLYWDQCNIK-RRAJOLSVSA-N. The full InChI is InChI=1S/C31H36FN3O2.ClH/c1-22-19-30(37-34-22)27-9-8-25-14-17-35(18-15-26(25)21-27)16-13-23-5-10-29(11-6-23)33-31(36)12-7-24-3-2-4-28(32)20-24;/h2-4,7-9,12,19-21,23,29H,5-6,10-11,13-18H2,1H3,(H,33,36);1H/b12-7+;.
What are the key properties of (E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride?
(E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride has a molecular weight of 538.11 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-[4-[2-[7-(3-methyl-1,2-oxazol-5-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 44534169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).