(2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone

C18H17ClF2N2O — CID 55764729

IUPAC(2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone
SMILESO=C(c1cc(F)c(F)cc1Cl)N1CCCCCC1c1ccncc1
InChIInChI=1S/C18H17ClF2N2O/c19-14-11-16(21)15(20)10-13(14)18(24)23-9-3-1-2-4-17(23)12-5-7-22-8-6-12/h5-8,10-11,17H,1-4,9H2
InChIKeyWPRIMCSAQVNGCM-UHFFFAOYSA-N
MW350.80 g/mol
LogP4.77
Rot. Bonds2

About (2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone

(2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone (PubChem CID 55764729) has the molecular formula C18H17ClF2N2O and a molecular weight of 350.80 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone
PubChem CID55764729
Molecular FormulaC18H17ClF2N2O
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name(2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone
SMILESO=C(c1cc(F)c(F)cc1Cl)N1CCCCCC1c1ccncc1
InChIInChI=1S/C18H17ClF2N2O/c19-14-11-16(21)15(20)10-13(14)18(24)23-9-3-1-2-4-17(23)12-5-7-22-8-6-12/h5-8,10-11,17H,1-4,9H2
InChIKeyWPRIMCSAQVNGCM-UHFFFAOYSA-N
XLogP4.77
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4,5-difluorophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 94803151
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 95568951
(2-bromo-5-fluorophenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 60727625
(4-chloro-3-methylsulfonylphenyl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764698
(5-chloro-1-benzofuran-2-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764469
(2-chloro-4,5-difluorophenyl)-[2-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 20895629
[2-(aminomethyl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
CID 119468475
(3-bromo-2-chlorophenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 103993846
2-(2-chloro-6-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 42942672
(2,6-dimethylquinolin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764274
4-methyl-2-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide
CID 166186122
(2,5-dichlorophenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42934940

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone (CID 55764729) is (2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone is O=C(c1cc(F)c(F)cc1Cl)N1CCCCCC1c1ccncc1.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone?
The InChIKey is WPRIMCSAQVNGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2O/c19-14-11-16(21)15(20)10-13(14)18(24)23-9-3-1-2-4-17(23)12-5-7-22-8-6-12/h5-8,10-11,17H,1-4,9H2.
What are the key properties of (2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone?
(2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone has a molecular weight of 350.80 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone is sourced from PubChem (CID 55764729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).