(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone

C18H17FN4O3 — CID 138992941

IUPAC(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone
SMILESCc1oc(-c2cnn(C)c2)nc1C(=O)N1CCOc2cccc(F)c2C1
InChIInChI=1S/C18H17FN4O3/c1-11-16(21-17(26-11)12-8-20-22(2)9-12)18(24)23-6-7-25-15-5-3-4-14(19)13(15)10-23/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyHUBJOTQEMXGIBX-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.56
Rot. Bonds2

About (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone

(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone (PubChem CID 138992941) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone
PubChem CID138992941
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone
SMILESCc1oc(-c2cnn(C)c2)nc1C(=O)N1CCOc2cccc(F)c2C1
InChIInChI=1S/C18H17FN4O3/c1-11-16(21-17(26-11)12-8-20-22(2)9-12)18(24)23-6-7-25-15-5-3-4-14(19)13(15)10-23/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyHUBJOTQEMXGIBX-UHFFFAOYSA-N
XLogP2.56
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone?
The IUPAC name of (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone (CID 138992941) is (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone?
The canonical SMILES for (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone is Cc1oc(-c2cnn(C)c2)nc1C(=O)N1CCOc2cccc(F)c2C1.
What is the InChIKey of (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone?
The InChIKey is HUBJOTQEMXGIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-11-16(21-17(26-11)12-8-20-22(2)9-12)18(24)23-6-7-25-15-5-3-4-14(19)13(15)10-23/h3-5,8-9H,6-7,10H2,1-2H3.
What are the key properties of (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone?
(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone has a molecular weight of 356.36 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 138992941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).