[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

C18H21F2N3O3 — CID 118451444

IUPAC[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESO=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1CC2C[C@H]1CO2
InChIInChI=1S/C18H21F2N3O3/c19-18(20)9-22(10-18)15-4-3-14(21-16(15)26-7-11-1-2-11)17(24)23-6-13-5-12(23)8-25-13/h3-4,11-13H,1-2,5-10H2/t12-,13?/m0/s1
InChIKeyHRBJPGNHRKGVGM-UEWDXFNNSA-N
MW365.38 g/mol
LogP1.94
Rot. Bonds5

About [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (PubChem CID 118451444) has the molecular formula C18H21F2N3O3 and a molecular weight of 365.38 g/mol. Its IUPAC name is [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

Molecular Properties

Compound Name[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
PubChem CID118451444
Molecular FormulaC18H21F2N3O3
Molecular Weight365.38 g/mol
Exact Mass365.16
IUPAC Name[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESO=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1CC2C[C@H]1CO2
InChIInChI=1S/C18H21F2N3O3/c19-18(20)9-22(10-18)15-4-3-14(21-16(15)26-7-11-1-2-11)17(24)23-6-13-5-12(23)8-25-13/h3-4,11-13H,1-2,5-10H2/t12-,13?/m0/s1
InChIKeyHRBJPGNHRKGVGM-UEWDXFNNSA-N
XLogP1.94
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The IUPAC name of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (CID 118451444) is [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.
What is the SMILES notation for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The canonical SMILES for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is O=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1CC2C[C@H]1CO2.
What is the InChIKey of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The InChIKey is HRBJPGNHRKGVGM-UEWDXFNNSA-N. The full InChI is InChI=1S/C18H21F2N3O3/c19-18(20)9-22(10-18)15-4-3-14(21-16(15)26-7-11-1-2-11)17(24)23-6-13-5-12(23)8-25-13/h3-4,11-13H,1-2,5-10H2/t12-,13?/m0/s1.
What are the key properties of [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone has a molecular weight of 365.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is sourced from PubChem (CID 118451444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).