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

C20H17FN4O2 — CID 171144919

IUPAC(3-fluoro-2-pyridinyl)-(3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCC1COc2ccc(-c3cncnc3)cc2CN1C(=O)c1ncccc1F
InChIInChI=1S/C20H17FN4O2/c1-13-11-27-18-5-4-14(16-8-22-12-23-9-16)7-15(18)10-25(13)20(26)19-17(21)3-2-6-24-19/h2-9,12-13H,10-11H2,1H3
InChIKeyOAWAWXZMYCKDJU-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.10
Rot. Bonds2

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

(3-fluoro-2-pyridinyl)-(3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 171144919) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is (3-fluoro-2-pyridinyl)-(3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name(3-fluoro-2-pyridinyl)-(3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID171144919
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name(3-fluoro-2-pyridinyl)-(3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCC1COc2ccc(-c3cncnc3)cc2CN1C(=O)c1ncccc1F
InChIInChI=1S/C20H17FN4O2/c1-13-11-27-18-5-4-14(16-8-22-12-23-9-16)7-15(18)10-25(13)20(26)19-17(21)3-2-6-24-19/h2-9,12-13H,10-11H2,1H3
InChIKeyOAWAWXZMYCKDJU-UHFFFAOYSA-N
XLogP3.10
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyridinyl)-(3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of (3-fluoro-2-pyridinyl)-(3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 171144919) is (3-fluoro-2-pyridinyl)-(3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for (3-fluoro-2-pyridinyl)-(3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for (3-fluoro-2-pyridinyl)-(3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is CC1COc2ccc(-c3cncnc3)cc2CN1C(=O)c1ncccc1F.
What is the InChIKey of (3-fluoro-2-pyridinyl)-(3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is OAWAWXZMYCKDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-13-11-27-18-5-4-14(16-8-22-12-23-9-16)7-15(18)10-25(13)20(26)19-17(21)3-2-6-24-19/h2-9,12-13H,10-11H2,1H3.
What are the key properties of (3-fluoro-2-pyridinyl)-(3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
(3-fluoro-2-pyridinyl)-(3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 364.38 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-pyridinyl)-(3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 171144919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).