1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one

C21H20FNO — CID 160925573

IUPAC1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1[C@@H](C)CC2=C(Cc3ccccc32)[C@@H]1C12CC(F)(C1)C2
InChIInChI=1S/C21H20FNO/c1-3-18(24)23-13(2)8-16-15-7-5-4-6-14(15)9-17(16)19(23)20-10-21(22,11-20)12-20/h1,4-7,13,19H,8-12H2,2H3/t13-,19+,20?,21?/m0/s1
InChIKeyYZNCWVHIFIJGJC-IIRQWCSNSA-N
MW321.39 g/mol
LogP3.51
Rot. Bonds1

About 1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one

1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one (PubChem CID 160925573) has the molecular formula C21H20FNO and a molecular weight of 321.39 g/mol. Its IUPAC name is 1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one
PubChem CID160925573
Molecular FormulaC21H20FNO
Molecular Weight321.39 g/mol
Exact Mass321.15
IUPAC Name1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1[C@@H](C)CC2=C(Cc3ccccc32)[C@@H]1C12CC(F)(C1)C2
InChIInChI=1S/C21H20FNO/c1-3-18(24)23-13(2)8-16-15-7-5-4-6-14(15)9-17(16)19(23)20-10-21(22,11-20)12-20/h1,4-7,13,19H,8-12H2,2H3/t13-,19+,20?,21?/m0/s1
InChIKeyYZNCWVHIFIJGJC-IIRQWCSNSA-N
XLogP3.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one with MolForge

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Related Compounds

1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone
CID 147795156
1-[(5S,7S)-2,5-dimethyl-7-phenyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-yn-1-one
CID 155138491
(1S,3R)-1-(2,6-difluoro-4-iodophenyl)-3-methyl-2-methylsulfonyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine
CID 160788769
(E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
CID 148603901
methyl (E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoate
CID 159367180
(E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
CID 158221259
ethane;pentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 123798005
(1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide
CID 159801977
[(1R,12bR)-1-methyl-3,4,6,7,12,12b-hexahydro-2H-indeno[2,1-a]quinolizin-1-yl]methanol
CID 10308180
N-ethyl-5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]pyridin-2-amine
CID 167568129
(1S)-1-[3-[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-1-bicyclo[1.1.1]pentanyl]ethanol
CID 167550848
3-[(1R,3S)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 167542546

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one?
The IUPAC name of 1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one (CID 160925573) is 1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one is C#CC(=O)N1[C@@H](C)CC2=C(Cc3ccccc32)[C@@H]1C12CC(F)(C1)C2.
What is the InChIKey of 1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one?
The InChIKey is YZNCWVHIFIJGJC-IIRQWCSNSA-N. The full InChI is InChI=1S/C21H20FNO/c1-3-18(24)23-13(2)8-16-15-7-5-4-6-14(15)9-17(16)19(23)20-10-21(22,11-20)12-20/h1,4-7,13,19H,8-12H2,2H3/t13-,19+,20?,21?/m0/s1.
What are the key properties of 1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one?
1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one has a molecular weight of 321.39 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 160925573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).