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

C16H14ClFN2O — CID 103893098

IUPAC(2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1cc(F)cnc1Cl)N1CCCCc2ccccc21
InChIInChI=1S/C16H14ClFN2O/c17-15-13(9-12(18)10-19-15)16(21)20-8-4-3-6-11-5-1-2-7-14(11)20/h1-2,5,7,9-10H,3-4,6,8H2
InChIKeyYVECEWDADSSZDM-UHFFFAOYSA-N
MW304.75 g/mol
LogP3.86
Rot. Bonds1

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

(2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 103893098) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is (2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID103893098
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name(2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1cc(F)cnc1Cl)N1CCCCc2ccccc21
InChIInChI=1S/C16H14ClFN2O/c17-15-13(9-12(18)10-19-15)16(21)20-8-4-3-6-11-5-1-2-7-14(11)20/h1-2,5,7,9-10H,3-4,6,8H2
InChIKeyYVECEWDADSSZDM-UHFFFAOYSA-N
XLogP3.86
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

[2-(2,5-dichlorophenoxy)-5-fluoro-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 59294494
(2-chloro-5-fluoro-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 103891964
[2-(2,5-difluorophenoxy)-5-fluoro-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 46195845
(2,4-difluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 736346
(2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031389
(4-chloro-3-pyridinyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 81226103
[6-[(tert-butylamino)methyl]-2-chloro-3-pyridinyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 87799063
(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107723234
(5-bromo-2-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 62998701
3,4-dihydro-2H-quinolin-1-yl-(6-fluoro-3-pyridinyl)methanone
CID 63972350
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
(4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031391

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of (2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 103893098) is (2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is O=C(c1cc(F)cnc1Cl)N1CCCCc2ccccc21.
What is the InChIKey of (2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is YVECEWDADSSZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c17-15-13(9-12(18)10-19-15)16(21)20-8-4-3-6-11-5-1-2-7-14(11)20/h1-2,5,7,9-10H,3-4,6,8H2.
What are the key properties of (2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
(2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 304.75 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 103893098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).