(3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

C21H18FN3O2 — CID 171145085

IUPAC(3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCC1COc2ccc(-c3cccnc3)cc2CN1C(=O)c1ncccc1F
InChIInChI=1S/C21H18FN3O2/c1-14-13-27-19-7-6-15(16-4-2-8-23-11-16)10-17(19)12-25(14)21(26)20-18(22)5-3-9-24-20/h2-11,14H,12-13H2,1H3
InChIKeyLFFWZHRCNRYGPH-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.71
Rot. Bonds2

About (3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

(3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 171145085) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is (3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name(3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID171145085
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name(3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCC1COc2ccc(-c3cccnc3)cc2CN1C(=O)c1ncccc1F
InChIInChI=1S/C21H18FN3O2/c1-14-13-27-19-7-6-15(16-4-2-8-23-11-16)10-17(19)12-25(14)21(26)20-18(22)5-3-9-24-20/h2-11,14H,12-13H2,1H3
InChIKeyLFFWZHRCNRYGPH-UHFFFAOYSA-N
XLogP3.71
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of (3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 171145085) is (3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for (3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for (3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is CC1COc2ccc(-c3cccnc3)cc2CN1C(=O)c1ncccc1F.
What is the InChIKey of (3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is LFFWZHRCNRYGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-14-13-27-19-7-6-15(16-4-2-8-23-11-16)10-17(19)12-25(14)21(26)20-18(22)5-3-9-24-20/h2-11,14H,12-13H2,1H3.
What are the key properties of (3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
(3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 363.39 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 171145085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).