8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C19H20FN3O2 — CID 128765230

IUPAC8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CNCCO2)N1CCc2cccc(F)c2C1
InChIInChI=1S/C19H20FN3O2/c20-17-3-1-2-13-6-8-23(12-16(13)17)19(24)22-15-4-5-18-14(10-15)11-21-7-9-25-18/h1-5,10,21H,6-9,11-12H2,(H,22,24)
InChIKeyJGAZJFHWPMWFSR-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.90
Rot. Bonds1

About 8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 128765230) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is 8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID128765230
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)CNCCO2)N1CCc2cccc(F)c2C1
InChIInChI=1S/C19H20FN3O2/c20-17-3-1-2-13-6-8-23(12-16(13)17)19(24)22-15-4-5-18-14(10-15)11-21-7-9-25-18/h1-5,10,21H,6-9,11-12H2,(H,22,24)
InChIKeyJGAZJFHWPMWFSR-UHFFFAOYSA-N
XLogP2.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)cyclopropanecarboxamide
CID 91909393
N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid
CID 166178285
2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 128765116
N-(4-chlorophenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxamide
CID 110647107
6-tert-butyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 166237499
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71974305
N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)morpholine-4-carboxamide
CID 69182135
N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
CID 122485771
(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 96999767
2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide
CID 166336751
5-fluoro-2-[(4-fluorosulfonyloxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline
CID 154872341
2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid
CID 66821500

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 128765230) is 8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccc2c(c1)CNCCO2)N1CCc2cccc(F)c2C1.
What is the InChIKey of 8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is JGAZJFHWPMWFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2/c20-17-3-1-2-13-6-8-23(12-16(13)17)19(24)22-15-4-5-18-14(10-15)11-21-7-9-25-18/h1-5,10,21H,6-9,11-12H2,(H,22,24).
What are the key properties of 8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 341.39 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 128765230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).