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

C20H25F2N3O2 — CID 123183907

IUPAC[6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone
SMILESNC1CC(N2CC3CN(C(=O)C4CC4)CC32)COC1c1cc(F)ccc1F
InChIInChI=1S/C20H25F2N3O2/c21-13-3-4-16(22)15(5-13)19-17(23)6-14(10-27-19)25-8-12-7-24(9-18(12)25)20(26)11-1-2-11/h3-5,11-12,14,17-19H,1-2,6-10,23H2
InChIKeyTUDPQEZKVIYYPZ-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.67
Rot. Bonds3

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

[6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone (PubChem CID 123183907) has the molecular formula C20H25F2N3O2 and a molecular weight of 377.44 g/mol. Its IUPAC name is [6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone
PubChem CID123183907
Molecular FormulaC20H25F2N3O2
Molecular Weight377.44 g/mol
Exact Mass377.19
IUPAC Name[6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone
SMILESNC1CC(N2CC3CN(C(=O)C4CC4)CC32)COC1c1cc(F)ccc1F
InChIInChI=1S/C20H25F2N3O2/c21-13-3-4-16(22)15(5-13)19-17(23)6-14(10-27-19)25-8-12-7-24(9-18(12)25)20(26)11-1-2-11/h3-5,11-12,14,17-19H,1-2,6-10,23H2
InChIKeyTUDPQEZKVIYYPZ-UHFFFAOYSA-N
XLogP1.67
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-difluorophenyl)-5-(3-methyl-3,6-diazabicyclo[3.2.0]heptan-6-yl)oxan-3-amine
CID 123232008
[2-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decan-8-yl]-cyclopropylmethanone
CID 123266484
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)-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,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
(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
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
(2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 144608007
(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
1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylpropan-1-one
CID 118351344
[1-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-yl]-cyclopropylmethanone
CID 90101885

Frequently Asked Questions

What is the IUPAC name of [6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone?
The IUPAC name of [6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone (CID 123183907) is [6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone?
The canonical SMILES for [6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone is NC1CC(N2CC3CN(C(=O)C4CC4)CC32)COC1c1cc(F)ccc1F.
What is the InChIKey of [6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone?
The InChIKey is TUDPQEZKVIYYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O2/c21-13-3-4-16(22)15(5-13)19-17(23)6-14(10-27-19)25-8-12-7-24(9-18(12)25)20(26)11-1-2-11/h3-5,11-12,14,17-19H,1-2,6-10,23H2.
What are the key properties of [6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone?
[6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone has a molecular weight of 377.44 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 123183907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).