2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane

C18H18ClFN2 — CID 162379993

IUPAC2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane
SMILESFc1cc(Cl)ccc1N1CC2(CC(Cc3cccnc3)C2)C1
InChIInChI=1S/C18H18ClFN2/c19-15-3-4-17(16(20)7-15)22-11-18(12-22)8-14(9-18)6-13-2-1-5-21-10-13/h1-5,7,10,14H,6,8-9,11-12H2
InChIKeyZJSOQBKEUNREQL-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.33
Rot. Bonds3

About 2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane

2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane (PubChem CID 162379993) has the molecular formula C18H18ClFN2 and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane
PubChem CID162379993
Molecular FormulaC18H18ClFN2
Molecular Weight316.81 g/mol
Exact Mass316.11
IUPAC Name2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane
SMILESFc1cc(Cl)ccc1N1CC2(CC(Cc3cccnc3)C2)C1
InChIInChI=1S/C18H18ClFN2/c19-15-3-4-17(16(20)7-15)22-11-18(12-22)8-14(9-18)6-13-2-1-5-21-10-13/h1-5,7,10,14H,6,8-9,11-12H2
InChIKeyZJSOQBKEUNREQL-UHFFFAOYSA-N
XLogP4.33
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane
CID 162379901
2-fluoro-4-[6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptan-2-yl]benzonitrile
CID 162379898
(7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 125009172
2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 110138636
2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline
CID 156503572
4-chloro-2-fluoro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 26947494
1-(4-chloro-2-fluorophenyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine
CID 56672780
1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125736
N-[(4-chloro-2-fluorophenyl)methyl]-2-pyridin-3-ylethanamine
CID 114842036
[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 67637424
6-chloro-1-methyl-4-(pyridin-3-ylmethyl)-2,3-dihydroquinoxaline
CID 75451837
[9-(pyridin-3-ylmethyl)spiro[5.5]undecan-3-yl]methanol
CID 15234849

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane (CID 162379993) is 2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane is Fc1cc(Cl)ccc1N1CC2(CC(Cc3cccnc3)C2)C1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane?
The InChIKey is ZJSOQBKEUNREQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2/c19-15-3-4-17(16(20)7-15)22-11-18(12-22)8-14(9-18)6-13-2-1-5-21-10-13/h1-5,7,10,14H,6,8-9,11-12H2.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane?
2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane has a molecular weight of 316.81 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-6-(pyridin-3-ylmethyl)-2-azaspiro[3.3]heptane is sourced from PubChem (CID 162379993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).