3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one

C35H26FN3O3 — CID 139216327

IUPAC3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one
SMILESCc1cccc2c(O)c(C3=Nc4ccccc4CC(c4cn(-c5ccccc5)nc4-c4ccc(F)cc4)C3)c(=O)oc12
InChIInChI=1S/C35H26FN3O3/c1-21-8-7-12-27-33(40)31(35(41)42-34(21)27)30-19-24(18-23-9-5-6-13-29(23)37-30)28-20-39(26-10-3-2-4-11-26)38-32(28)22-14-16-25(36)17-15-22/h2-17,20,24,40H,18-19H2,1H3
InChIKeyLSFAONDEOUDEBQ-UHFFFAOYSA-N
MW555.61 g/mol
LogP7.65
Rot. Bonds4

About 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one

3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one (PubChem CID 139216327) has the molecular formula C35H26FN3O3 and a molecular weight of 555.61 g/mol. Its IUPAC name is 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one
PubChem CID139216327
Molecular FormulaC35H26FN3O3
Molecular Weight555.61 g/mol
Exact Mass555.20
IUPAC Name3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one
SMILESCc1cccc2c(O)c(C3=Nc4ccccc4CC(c4cn(-c5ccccc5)nc4-c4ccc(F)cc4)C3)c(=O)oc12
InChIInChI=1S/C35H26FN3O3/c1-21-8-7-12-27-33(40)31(35(41)42-34(21)27)30-19-24(18-23-9-5-6-13-29(23)37-30)28-20-39(26-10-3-2-4-11-26)38-32(28)22-14-16-25(36)17-15-22/h2-17,20,24,40H,18-19H2,1H3
InChIKeyLSFAONDEOUDEBQ-UHFFFAOYSA-N
XLogP7.65
TPSA80.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-5-[(1,3-diphenylpyrazol-4-yl)-(6-fluoro-4-hydroxy-2-oxochromen-3-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 73212584
4-Hydroxy-3-(1-phenylpyrazol-3-yl)chromen-2-one
CID 135951865
4-[4-[(Z)-(diphenylhydrazinylidene)methyl]-3-(6-fluoro-2-oxochromen-3-yl)pyrazol-1-yl]benzoic acid
CID 171342651
3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxychromen-2-one
CID 139216319
3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-5,8-dimethylchromen-2-one
CID 139216335
2-Amino-4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-(4-hydroxy-8-methyl-2-oxochromen-3-yl)pyridine-3-carbonitrile
CID 139218410
2-(5-methyl-1-phenyl-1H-pyrazol-4-yl)phenyl benzoate
CID 1211014
4-Hydroxy-3-[3-[5-(2-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-phenyl-3,4-dihydropyrazol-5-yl]chromen-2-one
CID 136240183
3-[3-(1-Ethylindazol-5-yl)-4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid
CID 22558608
3-[4-[(3-Fluorophenyl)methoxy]-3-(1-methylindazol-5-yl)phenyl]propanoic acid
CID 22558648
3-[4-Cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid
CID 22558658
3-[4-Cyclohexyloxy-3-fluoro-5-(1-methylindazol-5-yl)phenyl]propanoic acid
CID 22558659

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one?
The IUPAC name of 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one (CID 139216327) is 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one is Cc1cccc2c(O)c(C3=Nc4ccccc4CC(c4cn(-c5ccccc5)nc4-c4ccc(F)cc4)C3)c(=O)oc12.
What is the InChIKey of 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one?
The InChIKey is LSFAONDEOUDEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FN3O3/c1-21-8-7-12-27-33(40)31(35(41)42-34(21)27)30-19-24(18-23-9-5-6-13-29(23)37-30)28-20-39(26-10-3-2-4-11-26)38-32(28)22-14-16-25(36)17-15-22/h2-17,20,24,40H,18-19H2,1H3.
What are the key properties of 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one?
3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one has a molecular weight of 555.61 g/mol, XLogP of 7.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 139216327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).