2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine

C17H23F2N3O — CID 123232008

IUPAC2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine
SMILESCN1CC2CN(C3COC(c4cc(F)ccc4F)C(N)C3)C2C1
InChIInChI=1S/C17H23F2N3O/c1-21-6-10-7-22(16(10)8-21)12-5-15(20)17(23-9-12)13-4-11(18)2-3-14(13)19/h2-4,10,12,15-17H,5-9,20H2,1H3
InChIKeyJXTDNNBOCLANSD-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.37
Rot. Bonds2

About 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine

2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine (PubChem CID 123232008) has the molecular formula C17H23F2N3O and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine
PubChem CID123232008
Molecular FormulaC17H23F2N3O
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine
SMILESCN1CC2CN(C3COC(c4cc(F)ccc4F)C(N)C3)C2C1
InChIInChI=1S/C17H23F2N3O/c1-21-6-10-7-22(16(10)8-21)12-5-15(20)17(23-9-12)13-4-11(18)2-3-14(13)19/h2-4,10,12,15-17H,5-9,20H2,1H3
InChIKeyJXTDNNBOCLANSD-UHFFFAOYSA-N
XLogP1.37
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127826
[6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone
CID 123183907
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)oxan-3-amine
CID 90127698
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127802
6-[(3R,5S,6R)-5-(aminodiazenyl)-6-(2,5-difluorophenyl)oxan-3-yl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.0]heptane
CID 90127822
(2R)-2-(2,5-difluorophenyl)-5-methyloxan-3-amine
CID 144959237
(2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 144608007
(2R,5R)-2-(2,5-difluorophenyl)-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine
CID 144608129
2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 118340964
2-(2,5-difluorophenyl)-5-(1-methyl-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)oxan-3-amine
CID 123288948
(2R,3S,5R)-5-[5-(amino-methylidene-oxo-λ6-sulfanyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine
CID 123421978
methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 90127796

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine?
The IUPAC name of 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine (CID 123232008) is 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine.
What is the SMILES notation for 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine?
The canonical SMILES for 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine is CN1CC2CN(C3COC(c4cc(F)ccc4F)C(N)C3)C2C1.
What is the InChIKey of 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine?
The InChIKey is JXTDNNBOCLANSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O/c1-21-6-10-7-22(16(10)8-21)12-5-15(20)17(23-9-12)13-4-11(18)2-3-14(13)19/h2-4,10,12,15-17H,5-9,20H2,1H3.
What are the key properties of 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine?
2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine has a molecular weight of 323.39 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine is sourced from PubChem (CID 123232008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).