2-(2-chloro-6-fluorophenyl)-1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone

C16H19ClFNO3 — CID 110159818

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
SMILESCO[C@H]1CN(C(=O)Cc2c(F)cccc2Cl)C[C@@]12CCCO2
InChIInChI=1S/C16H19ClFNO3/c1-21-14-9-19(10-16(14)6-3-7-22-16)15(20)8-11-12(17)4-2-5-13(11)18/h2,4-5,14H,3,6-10H2,1H3/t14-,16-/m0/s1
InChIKeySBESGPAJHXCOHH-HOCLYGCPSA-N
MW327.78 g/mol
LogP2.43
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone (PubChem CID 110159818) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
PubChem CID110159818
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
SMILESCO[C@H]1CN(C(=O)Cc2c(F)cccc2Cl)C[C@@]12CCCO2
InChIInChI=1S/C16H19ClFNO3/c1-21-14-9-19(10-16(14)6-3-7-22-16)15(20)8-11-12(17)4-2-5-13(11)18/h2,4-5,14H,3,6-10H2,1H3/t14-,16-/m0/s1
InChIKeySBESGPAJHXCOHH-HOCLYGCPSA-N
XLogP2.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-4-fluorophenyl)-N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 45185315
1-[2-[(Dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone
CID 131658289
1-[2-[(Dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(4-fluorophenyl)ethanone
CID 134078391
2-(2-chloro-6-fluorophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]acetamide
CID 60364160
2-(2-Chloro-6-fluorophenyl)-1-[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]dec-2-yl]-1-ethanone
CID 91915813
1-[(2S,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone
CID 97385827
1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone
CID 97385828
1-[(2S,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone
CID 97385829
1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone
CID 97385830
2-(3-fluorophenyl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 97419803
2-(3-fluorophenyl)-1-[(3R,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 97476710
2-(3-fluorophenyl)-1-[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 110156403

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone (CID 110159818) is 2-(2-chloro-6-fluorophenyl)-1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone is CO[C@H]1CN(C(=O)Cc2c(F)cccc2Cl)C[C@@]12CCCO2.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The InChIKey is SBESGPAJHXCOHH-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-21-14-9-19(10-16(14)6-3-7-22-16)15(20)8-11-12(17)4-2-5-13(11)18/h2,4-5,14H,3,6-10H2,1H3/t14-,16-/m0/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone has a molecular weight of 327.78 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(5S,9S)-9-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone is sourced from PubChem (CID 110159818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).