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

C19H22FN3O3 — CID 128987514

IUPAC(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methanone
SMILESCn1nccc1[C@@H]1OCCC[C@H]1C(=O)N1CCOc2cccc(F)c2C1
InChIInChI=1S/C19H22FN3O3/c1-22-16(7-8-21-22)18-13(4-3-10-26-18)19(24)23-9-11-25-17-6-2-5-15(20)14(17)12-23/h2,5-8,13,18H,3-4,9-12H2,1H3/t13-,18-/m1/s1
InChIKeyCRYLNCDGGGEMIT-FZKQIMNGSA-N
MW359.40 g/mol
LogP2.45
Rot. Bonds2

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

(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methanone (PubChem CID 128987514) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methanone
PubChem CID128987514
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methanone
SMILESCn1nccc1[C@@H]1OCCC[C@H]1C(=O)N1CCOc2cccc(F)c2C1
InChIInChI=1S/C19H22FN3O3/c1-22-16(7-8-21-22)18-13(4-3-10-26-18)19(24)23-9-11-25-17-6-2-5-15(20)14(17)12-23/h2,5-8,13,18H,3-4,9-12H2,1H3/t13-,18-/m1/s1
InChIKeyCRYLNCDGGGEMIT-FZKQIMNGSA-N
XLogP2.45
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 128986007
(2R,3R)-N-(1-methylpyrazol-4-yl)-2-(2-methylpyrazol-3-yl)oxane-3-carboxamide
CID 154738421
6-fluoro-N-(5-methyloxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 128917405
(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
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 138992824
(2R,3R)-N-(2-ethylpyrimidin-5-yl)-2-(2-methylpyrazol-3-yl)oxane-3-carboxamide
CID 128985765
(2-aminocyclopentyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 64824026
N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)piperidine-1-carboxamide
CID 124603478
(2R,3R)-N-(5,6-dimethylpyridazin-3-yl)-2-(2-methylpyrazol-3-yl)oxane-3-carboxamide
CID 128987419
5-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-5-methylpiperidin-2-one
CID 126807250
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 126797803
6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 132972002

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methanone?
The IUPAC name of (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methanone (CID 128987514) is (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methanone.
What is the SMILES notation for (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methanone?
The canonical SMILES for (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methanone is Cn1nccc1[C@@H]1OCCC[C@H]1C(=O)N1CCOc2cccc(F)c2C1.
What is the InChIKey of (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methanone?
The InChIKey is CRYLNCDGGGEMIT-FZKQIMNGSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-22-16(7-8-21-22)18-13(4-3-10-26-18)19(24)23-9-11-25-17-6-2-5-15(20)14(17)12-23/h2,5-8,13,18H,3-4,9-12H2,1H3/t13-,18-/m1/s1.
What are the key properties of (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methanone?
(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methanone has a molecular weight of 359.40 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methanone is sourced from PubChem (CID 128987514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).