[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone

C16H20FNO3 — CID 97369376

IUPAC[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[C@@H]3O[C@@H](C)C[C@H]3C2)ccc1F
InChIInChI=1S/C16H20FNO3/c1-10-7-12-9-18(6-5-14(12)21-10)16(19)11-3-4-13(17)15(8-11)20-2/h3-4,8,10,12,14H,5-7,9H2,1-2H3/t10-,12-,14-/m0/s1
InChIKeySWAJDNCGFFHWAN-JKOKRWQUSA-N
MW293.34 g/mol
LogP2.47
Rot. Bonds2

About [(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone

[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone (PubChem CID 97369376) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is [(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone
PubChem CID97369376
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[C@@H]3O[C@@H](C)C[C@H]3C2)ccc1F
InChIInChI=1S/C16H20FNO3/c1-10-7-12-9-18(6-5-14(12)21-10)16(19)11-3-4-13(17)15(8-11)20-2/h3-4,8,10,12,14H,5-7,9H2,1-2H3/t10-,12-,14-/m0/s1
InChIKeySWAJDNCGFFHWAN-JKOKRWQUSA-N
XLogP2.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone with MolForge

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Related Compounds

[(2R,3aR,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 133143377
[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-chlorophenyl)methanone
CID 97367272
[(2R,3aR,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(3-methoxyphenyl)methanone
CID 133137687
(4-fluoro-3-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002014
[(2S,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(3,4-difluorophenyl)methanone
CID 97369452
[(3R)-3-aminopyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 113282283
[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81284200
(3-ethyl-4-hydroxypiperidin-1-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 114510033
(4aR,8aR)-1-cyclopropyl-6-(4-fluoro-3-methoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 97330047
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(1-methylindol-5-yl)methanone
CID 131690274
1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81283944
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 102937884

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The IUPAC name of [(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone (CID 97369376) is [(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The canonical SMILES for [(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone is COc1cc(C(=O)N2CC[C@@H]3O[C@@H](C)C[C@H]3C2)ccc1F.
What is the InChIKey of [(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The InChIKey is SWAJDNCGFFHWAN-JKOKRWQUSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-10-7-12-9-18(6-5-14(12)21-10)16(19)11-3-4-13(17)15(8-11)20-2/h3-4,8,10,12,14H,5-7,9H2,1-2H3/t10-,12-,14-/m0/s1.
What are the key properties of [(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone?
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone has a molecular weight of 293.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 97369376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).