(7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane

C19H20ClFN2O — CID 125009172

IUPAC(7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
SMILESFc1cc(CN2CC3(CO[C@@H](Cc4cccnc4)C3)C2)ccc1Cl
InChIInChI=1S/C19H20ClFN2O/c20-17-4-3-15(7-18(17)21)10-23-11-19(12-23)8-16(24-13-19)6-14-2-1-5-22-9-14/h1-5,7,9,16H,6,8,10-13H2/t16-/m0/s1
InChIKeyVALFYMUOXWVSBV-INIZCTEOSA-N
MW346.83 g/mol
LogP3.71
Rot. Bonds4

About (7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane

(7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane (PubChem CID 125009172) has the molecular formula C19H20ClFN2O and a molecular weight of 346.83 g/mol. Its IUPAC name is (7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
PubChem CID125009172
Molecular FormulaC19H20ClFN2O
Molecular Weight346.83 g/mol
Exact Mass346.12
IUPAC Name(7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
SMILESFc1cc(CN2CC3(CO[C@@H](Cc4cccnc4)C3)C2)ccc1Cl
InChIInChI=1S/C19H20ClFN2O/c20-17-4-3-15(7-18(17)21)10-23-11-19(12-23)8-16(24-13-19)6-14-2-1-5-22-9-14/h1-5,7,9,16H,6,8,10-13H2/t16-/m0/s1
InChIKeyVALFYMUOXWVSBV-INIZCTEOSA-N
XLogP3.71
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.83
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 110138636
2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 110138596
(7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 124981849
(7S)-2-(2-methoxyethyl)-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 124987304
pyrazin-2-yl-[(7S)-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124958270
(7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 124960781
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylazetidin-3-ol
CID 107886027
7-benzyl-2-(1H-imidazol-2-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 110138213
(1R,5R)-3-[(4-chloro-3-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-amine
CID 98815737
(7R)-2-[(1-ethylimidazol-2-yl)methyl]-7-[(3-fluorophenyl)methyl]-6-oxa-2-azaspiro[3.4]octane
CID 125000857
cyclohexyl-[(3R)-3-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 125009836
2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane
CID 162379993

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane?
The IUPAC name of (7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane (CID 125009172) is (7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for (7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for (7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane is Fc1cc(CN2CC3(CO[C@@H](Cc4cccnc4)C3)C2)ccc1Cl.
What is the InChIKey of (7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane?
The InChIKey is VALFYMUOXWVSBV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20ClFN2O/c20-17-4-3-15(7-18(17)21)10-23-11-19(12-23)8-16(24-13-19)6-14-2-1-5-22-9-14/h1-5,7,9,16H,6,8,10-13H2/t16-/m0/s1.
What are the key properties of (7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane?
(7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane has a molecular weight of 346.83 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 125009172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).