7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine

C18H20FNO3S — CID 11152264

IUPAC7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCS(=O)(=O)N1CCc2ccc(OCc3cccc(F)c3)cc2CC1
InChIInChI=1S/C18H20FNO3S/c1-24(21,22)20-9-7-15-5-6-18(12-16(15)8-10-20)23-13-14-3-2-4-17(19)11-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyJQRXRPRWIDQIFZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.76
Rot. Bonds4

About 7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine

7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 11152264) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID11152264
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCS(=O)(=O)N1CCc2ccc(OCc3cccc(F)c3)cc2CC1
InChIInChI=1S/C18H20FNO3S/c1-24(21,22)20-9-7-15-5-6-18(12-16(15)8-10-20)23-13-14-3-2-4-17(19)11-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyJQRXRPRWIDQIFZ-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanamide
CID 11302300
[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl] carbamate
CID 69292957
7-[(3-fluorophenyl)methoxy]-2-oxido-1,3,4,5-tetrahydro-2-benzazepine
CID 11437671
(2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
CID 69038301
2-(3-fluorophenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930094
ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 69037826
1,2-difluoro-4-[(3-fluorophenyl)methoxy]benzene
CID 112788397
3-[[6-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]propanal
CID 145339163
[4-[(3-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 83139837
ethane;1-ethyl-3-[(3-fluorophenyl)methoxy]benzene
CID 176690950
4-cyclopropylidene-1-[(3-fluorophenyl)methylsulfonyl]piperidine
CID 121187196
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine (CID 11152264) is 7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine is CS(=O)(=O)N1CCc2ccc(OCc3cccc(F)c3)cc2CC1.
What is the InChIKey of 7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is JQRXRPRWIDQIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-24(21,22)20-9-7-15-5-6-18(12-16(15)8-10-20)23-13-14-3-2-4-17(19)11-14/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 349.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 11152264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).