3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one

C29H24FN3O2 — CID 123294640

IUPAC3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one
SMILESO=C(CCc1cncc(F)c1)C1=NCCCc2ccc(-c3cncc(Oc4ccccc4)c3)cc21
InChIInChI=1S/C29H24FN3O2/c30-24-13-20(16-31-18-24)8-11-28(34)29-27-15-22(10-9-21(27)5-4-12-33-29)23-14-26(19-32-17-23)35-25-6-2-1-3-7-25/h1-3,6-7,9-10,13-19H,4-5,8,11-12H2
InChIKeyAARUYASBIZOBTJ-UHFFFAOYSA-N
MW465.53 g/mol
LogP6.01
Rot. Bonds7

About 3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one

3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one (PubChem CID 123294640) has the molecular formula C29H24FN3O2 and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one
PubChem CID123294640
Molecular FormulaC29H24FN3O2
Molecular Weight465.53 g/mol
Exact Mass465.19
IUPAC Name3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one
SMILESO=C(CCc1cncc(F)c1)C1=NCCCc2ccc(-c3cncc(Oc4ccccc4)c3)cc21
InChIInChI=1S/C29H24FN3O2/c30-24-13-20(16-31-18-24)8-11-28(34)29-27-15-22(10-9-21(27)5-4-12-33-29)23-14-26(19-32-17-23)35-25-6-2-1-3-7-25/h1-3,6-7,9-10,13-19H,4-5,8,11-12H2
InChIKeyAARUYASBIZOBTJ-UHFFFAOYSA-N
XLogP6.01
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one?
The IUPAC name of 3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one (CID 123294640) is 3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one is O=C(CCc1cncc(F)c1)C1=NCCCc2ccc(-c3cncc(Oc4ccccc4)c3)cc21.
What is the InChIKey of 3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one?
The InChIKey is AARUYASBIZOBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O2/c30-24-13-20(16-31-18-24)8-11-28(34)29-27-15-22(10-9-21(27)5-4-12-33-29)23-14-26(19-32-17-23)35-25-6-2-1-3-7-25/h1-3,6-7,9-10,13-19H,4-5,8,11-12H2.
What are the key properties of 3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one?
3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one has a molecular weight of 465.53 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one is sourced from PubChem (CID 123294640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).