1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride

C19H18ClF2NO2 — CID 143720826

IUPAC1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride
SMILESO=C(Cl)c1cc2c(n(Cc3ccc(F)c(F)c3)c1=O)CCCCCC2
InChIInChI=1S/C19H18ClF2NO2/c20-18(24)14-10-13-5-3-1-2-4-6-17(13)23(19(14)25)11-12-7-8-15(21)16(22)9-12/h7-10H,1-6,11H2
InChIKeyMAQBZQXPGXLQLB-UHFFFAOYSA-N
MW365.81 g/mol
LogP4.21
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride

1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride (PubChem CID 143720826) has the molecular formula C19H18ClF2NO2 and a molecular weight of 365.81 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride
PubChem CID143720826
Molecular FormulaC19H18ClF2NO2
Molecular Weight365.81 g/mol
Exact Mass365.10
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride
SMILESO=C(Cl)c1cc2c(n(Cc3ccc(F)c(F)c3)c1=O)CCCCCC2
InChIInChI=1S/C19H18ClF2NO2/c20-18(24)14-10-13-5-3-1-2-4-6-17(13)23(19(14)25)11-12-7-8-15(21)16(22)9-12/h7-10H,1-6,11H2
InChIKeyMAQBZQXPGXLQLB-UHFFFAOYSA-N
XLogP4.21
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)methyl]benzoic acid
CID 106698940
2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-(furan-2-yl)acetic acid
CID 67520097
1-cyclohexyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl chloride
CID 82522241
1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82918916
methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate
CID 69475449
methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
CID 69475366
methyl 1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindole-2-carboxylate
CID 58306956
2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
CID 67520016
2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxylic acid
CID 59718894
1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-4-carboxylic acid
CID 67519958
1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide
CID 155440127
N-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 88855039

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride (CID 143720826) is 1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride is O=C(Cl)c1cc2c(n(Cc3ccc(F)c(F)c3)c1=O)CCCCCC2.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride?
The InChIKey is MAQBZQXPGXLQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2NO2/c20-18(24)14-10-13-5-3-1-2-4-6-17(13)23(19(14)25)11-12-7-8-15(21)16(22)9-12/h7-10H,1-6,11H2.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride?
1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride has a molecular weight of 365.81 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl chloride is sourced from PubChem (CID 143720826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).