9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane

C18H23F2NO2 — CID 155875737

IUPAC9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESFc1ccc(CN2CCOC3CCC2C3OCC2CC2)cc1F
InChIInChI=1S/C18H23F2NO2/c19-14-4-3-13(9-15(14)20)10-21-7-8-22-17-6-5-16(21)18(17)23-11-12-1-2-12/h3-4,9,12,16-18H,1-2,5-8,10-11H2
InChIKeyXENKRNKQSXOPOU-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.12
Rot. Bonds5

About 9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane

9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane (PubChem CID 155875737) has the molecular formula C18H23F2NO2 and a molecular weight of 323.38 g/mol. Its IUPAC name is 9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
PubChem CID155875737
Molecular FormulaC18H23F2NO2
Molecular Weight323.38 g/mol
Exact Mass323.17
IUPAC Name9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESFc1ccc(CN2CCOC3CCC2C3OCC2CC2)cc1F
InChIInChI=1S/C18H23F2NO2/c19-14-4-3-13(9-15(14)20)10-21-7-8-22-17-6-5-16(21)18(17)23-11-12-1-2-12/h3-4,9,12,16-18H,1-2,5-8,10-11H2
InChIKeyXENKRNKQSXOPOU-UHFFFAOYSA-N
XLogP3.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane with MolForge

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Related Compounds

5-[(3,4-difluorophenyl)methyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131643381
9-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131655311
(1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98811884
(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155877318
9-(cyclopropylmethoxy)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131663375
4-[(3-bromo-4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 54979617
(1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98817590
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid
CID 106699233
5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
CID 155861908
5-[(1-methylpyrazol-4-yl)methyl]-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131647231
(1S,6S,9R)-9-(pyridin-4-ylmethoxy)-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124801569
9-[(3-fluoro-2-pyridinyl)oxy]-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131641159

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane?
The IUPAC name of 9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane (CID 155875737) is 9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane?
The canonical SMILES for 9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane is Fc1ccc(CN2CCOC3CCC2C3OCC2CC2)cc1F.
What is the InChIKey of 9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane?
The InChIKey is XENKRNKQSXOPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO2/c19-14-4-3-13(9-15(14)20)10-21-7-8-22-17-6-5-16(21)18(17)23-11-12-1-2-12/h3-4,9,12,16-18H,1-2,5-8,10-11H2.
What are the key properties of 9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane?
9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane has a molecular weight of 323.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopropylmethoxy)-5-[(3,4-difluorophenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 155875737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).