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

C16H21F2N3O — CID 144608007

IUPAC(2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine
SMILESNC1CC(N2CC3CNC3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C16H21F2N3O/c17-10-1-2-13(18)12(3-10)16-14(19)4-11(8-22-16)21-6-9-5-20-15(9)7-21/h1-3,9,11,14-16,20H,4-8,19H2/t9?,11?,14?,15?,16-/m1/s1
InChIKeyXGTHFSQYCJSSSI-JIGQBBJYSA-N
MW309.36 g/mol
LogP1.03
Rot. Bonds2

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

(2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine (PubChem CID 144608007) has the molecular formula C16H21F2N3O and a molecular weight of 309.36 g/mol. Its IUPAC name is (2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine
PubChem CID144608007
Molecular FormulaC16H21F2N3O
Molecular Weight309.36 g/mol
Exact Mass309.17
IUPAC Name(2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine
SMILESNC1CC(N2CC3CNC3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C16H21F2N3O/c17-10-1-2-13(18)12(3-10)16-14(19)4-11(8-22-16)21-6-9-5-20-15(9)7-21/h1-3,9,11,14-16,20H,4-8,19H2/t9?,11?,14?,15?,16-/m1/s1
InChIKeyXGTHFSQYCJSSSI-JIGQBBJYSA-N
XLogP1.03
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
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
(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
(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
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
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
1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea
CID 118340970
(2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine
CID 90127842
(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
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride
CID 25205613
5-[(5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxamide
CID 144979188
2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine
CID 123741205
N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide
CID 90127932

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The IUPAC name of (2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine (CID 144608007) is (2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine.
What is the SMILES notation for (2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The canonical SMILES for (2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine is NC1CC(N2CC3CNC3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The InChIKey is XGTHFSQYCJSSSI-JIGQBBJYSA-N. The full InChI is InChI=1S/C16H21F2N3O/c17-10-1-2-13(18)12(3-10)16-14(19)4-11(8-22-16)21-6-9-5-20-15(9)7-21/h1-3,9,11,14-16,20H,4-8,19H2/t9?,11?,14?,15?,16-/m1/s1.
What are the key properties of (2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
(2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine has a molecular weight of 309.36 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine is sourced from PubChem (CID 144608007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).