(2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

C17H16FNOS — CID 107031389

IUPAC(2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1cc(S)ccc1F)N1CCCCc2ccccc21
InChIInChI=1S/C17H16FNOS/c18-15-9-8-13(21)11-14(15)17(20)19-10-4-3-6-12-5-1-2-7-16(12)19/h1-2,5,7-9,11,21H,3-4,6,10H2
InChIKeyPKQGOJHLNFYNCF-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.10
Rot. Bonds1

About (2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

(2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 107031389) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is (2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID107031389
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name(2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1cc(S)ccc1F)N1CCCCc2ccccc21
InChIInChI=1S/C17H16FNOS/c18-15-9-8-13(21)11-14(15)17(20)19-10-4-3-6-12-5-1-2-7-16(12)19/h1-2,5,7-9,11,21H,3-4,6,10H2
InChIKeyPKQGOJHLNFYNCF-UHFFFAOYSA-N
XLogP4.10
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone with MolForge

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Related Compounds

(4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031393
3,4-dihydro-2H-quinolin-1-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107021556
(2,4-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 736346
(4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031391
(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107723234
(2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 103893098
3,4-dihydro-2H-quinolin-1-yl-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone
CID 2352857
(4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 107021560
(3-amino-4-fluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 23120300
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
3,4-dihydro-2H-quinolin-1-yl-(2,5-dihydroxyphenyl)methanone
CID 103891274
2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
CID 77069929

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of (2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 107031389) is (2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for (2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for (2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is O=C(c1cc(S)ccc1F)N1CCCCc2ccccc21.
What is the InChIKey of (2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is PKQGOJHLNFYNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c18-15-9-8-13(21)11-14(15)17(20)19-10-4-3-6-12-5-1-2-7-16(12)19/h1-2,5,7-9,11,21H,3-4,6,10H2.
What are the key properties of (2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
(2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 301.39 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 107031389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).