(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide

C23H27F2N3O2 — CID 122683714

IUPAC(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide
SMILESCCNC(=O)[C@@H](CC)O[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C
InChIInChI=1S/C23H27F2N3O2/c1-5-18(21(29)26-6-2)30-23-11-10-14(22(23,3)4)13-12-17(27-28-20(13)23)19-15(24)8-7-9-16(19)25/h7-9,12,14,18H,5-6,10-11H2,1-4H3,(H,26,29)/t14-,18+,23-/m0/s1
InChIKeyKTYCPQFRDWJNDQ-IJRIMCCZSA-N
MW415.48 g/mol
LogP4.47
Rot. Bonds6

About (2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide

(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide (PubChem CID 122683714) has the molecular formula C23H27F2N3O2 and a molecular weight of 415.48 g/mol. Its IUPAC name is (2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide
PubChem CID122683714
Molecular FormulaC23H27F2N3O2
Molecular Weight415.48 g/mol
Exact Mass415.21
IUPAC Name(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide
SMILESCCNC(=O)[C@@H](CC)O[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C
InChIInChI=1S/C23H27F2N3O2/c1-5-18(21(29)26-6-2)30-23-11-10-14(22(23,3)4)13-12-17(27-28-20(13)23)19-15(24)8-7-9-16(19)25/h7-9,12,14,18H,5-6,10-11H2,1-4H3,(H,26,29)/t14-,18+,23-/m0/s1
InChIKeyKTYCPQFRDWJNDQ-IJRIMCCZSA-N
XLogP4.47
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide with MolForge

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Related Compounds

(2R)-2-[[5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanamide
CID 134262376
(2R)-2-[[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanoic acid
CID 134273909
(2R)-2-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]butanoic acid
CID 134262407
2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]pentanamide
CID 134262393
(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-(2-methoxyethyl)-N-methylbutanamide
CID 134262426
(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 134262474
2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone
CID 122683680
1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]propan-2-yl carbamate
CID 118044844
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-13-methyl-3,4-diazatetracyclo[8.2.1.02,7.08,11]trideca-2,4,6-trien-1-yl]oxy]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanamide
CID 145182762
N-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]acetamide
CID 135287244
N-[(1S)-1-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-2-methyliminopropanamide
CID 145182884

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide?
The IUPAC name of (2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide (CID 122683714) is (2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide.
What is the SMILES notation for (2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide?
The canonical SMILES for (2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide is CCNC(=O)[C@@H](CC)O[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C.
What is the InChIKey of (2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide?
The InChIKey is KTYCPQFRDWJNDQ-IJRIMCCZSA-N. The full InChI is InChI=1S/C23H27F2N3O2/c1-5-18(21(29)26-6-2)30-23-11-10-14(22(23,3)4)13-12-17(27-28-20(13)23)19-15(24)8-7-9-16(19)25/h7-9,12,14,18H,5-6,10-11H2,1-4H3,(H,26,29)/t14-,18+,23-/m0/s1.
What are the key properties of (2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide?
(2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide has a molecular weight of 415.48 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide is sourced from PubChem (CID 122683714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).