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

C34H24FN3O3 — CID 139216319

IUPAC3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C1=Nc2ccccc2CC(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1
InChIInChI=1S/C34H24FN3O3/c35-24-16-14-21(15-17-24)32-27(20-38(37-32)25-9-2-1-3-10-25)23-18-22-8-4-6-12-28(22)36-29(19-23)31-33(39)26-11-5-7-13-30(26)41-34(31)40/h1-17,20,23,39H,18-19H2
InChIKeyDJEGLCFMRQPTBQ-UHFFFAOYSA-N
MW541.58 g/mol
LogP7.34
Rot. Bonds4

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

3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxychromen-2-one (PubChem CID 139216319) has the molecular formula C34H24FN3O3 and a molecular weight of 541.58 g/mol. Its IUPAC name is 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxychromen-2-one
PubChem CID139216319
Molecular FormulaC34H24FN3O3
Molecular Weight541.58 g/mol
Exact Mass541.18
IUPAC Name3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C1=Nc2ccccc2CC(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1
InChIInChI=1S/C34H24FN3O3/c35-24-16-14-21(15-17-24)32-27(20-38(37-32)25-9-2-1-3-10-25)23-18-22-8-4-6-12-28(22)36-29(19-23)31-33(39)26-11-5-7-13-30(26)41-34(31)40/h1-17,20,23,39H,18-19H2
InChIKeyDJEGLCFMRQPTBQ-UHFFFAOYSA-N
XLogP7.34
TPSA80.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-hydroxychromen-2-one?
The IUPAC name of 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxychromen-2-one (CID 139216319) is 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxychromen-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-hydroxychromen-2-one?
The canonical SMILES for 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1C1=Nc2ccccc2CC(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1.
What is the InChIKey of 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxychromen-2-one?
The InChIKey is DJEGLCFMRQPTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24FN3O3/c35-24-16-14-21(15-17-24)32-27(20-38(37-32)25-9-2-1-3-10-25)23-18-22-8-4-6-12-28(22)36-29(19-23)31-33(39)26-11-5-7-13-30(26)41-34(31)40/h1-17,20,23,39H,18-19H2.
What are the key properties of 3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxychromen-2-one?
3-[4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]-4-hydroxychromen-2-one has a molecular weight of 541.58 g/mol, XLogP of 7.34, 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-hydroxychromen-2-one is sourced from PubChem (CID 139216319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).