[3-[(2-chloro-4-fluorophenyl)methoxy]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

C22H25ClFN5O2 — CID 170565953

IUPAC[3-[(2-chloro-4-fluorophenyl)methoxy]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(OCc2ccc(F)cc2Cl)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C22H25ClFN5O2/c23-19-5-16(24)4-3-15(19)10-31-18-8-27(9-18)21(30)28-11-22(12-28)6-17(7-22)29-13-25-20(26-29)14-1-2-14/h3-5,13-14,17-18H,1-2,6-12H2
InChIKeyALHWZDUTRJKQIF-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.61
Rot. Bonds5

About [3-[(2-chloro-4-fluorophenyl)methoxy]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

[3-[(2-chloro-4-fluorophenyl)methoxy]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 170565953) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is [3-[(2-chloro-4-fluorophenyl)methoxy]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-[(2-chloro-4-fluorophenyl)methoxy]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID170565953
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC Name[3-[(2-chloro-4-fluorophenyl)methoxy]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(OCc2ccc(F)cc2Cl)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C22H25ClFN5O2/c23-19-5-16(24)4-3-15(19)10-31-18-8-27(9-18)21(30)28-11-22(12-28)6-17(7-22)29-13-25-20(26-29)14-1-2-14/h3-5,13-14,17-18H,1-2,6-12H2
InChIKeyALHWZDUTRJKQIF-UHFFFAOYSA-N
XLogP3.61
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-chloro-4-fluorophenyl)methoxy]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [3-[(2-chloro-4-fluorophenyl)methoxy]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 170565953) is [3-[(2-chloro-4-fluorophenyl)methoxy]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [3-[(2-chloro-4-fluorophenyl)methoxy]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [3-[(2-chloro-4-fluorophenyl)methoxy]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC(OCc2ccc(F)cc2Cl)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.
What is the InChIKey of [3-[(2-chloro-4-fluorophenyl)methoxy]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is ALHWZDUTRJKQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c23-19-5-16(24)4-3-15(19)10-31-18-8-27(9-18)21(30)28-11-22(12-28)6-17(7-22)29-13-25-20(26-29)14-1-2-14/h3-5,13-14,17-18H,1-2,6-12H2.
What are the key properties of [3-[(2-chloro-4-fluorophenyl)methoxy]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
[3-[(2-chloro-4-fluorophenyl)methoxy]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 445.93 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chloro-4-fluorophenyl)methoxy]azetidin-1-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 170565953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).