(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

C26H27F2N5O3 — CID 145182762

IUPAC(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
SMILESCC[C@@H](OC12CC3C(C[C@@H]3c3cc(-c4c(F)cccc4F)nnc31)C2C)C(=O)NCc1nnc(C)o1
InChIInChI=1S/C26H27F2N5O3/c1-4-21(25(34)29-11-22-32-30-13(3)35-22)36-26-10-17-14(12(26)2)8-15(17)16-9-20(31-33-24(16)26)23-18(27)6-5-7-19(23)28/h5-7,9,12,14-15,17,21H,4,8,10-11H2,1-3H3,(H,29,34)/t12?,14?,15-,17?,21-,26?/m1/s1
InChIKeyCIMFSUJTBMOISR-RFDRGKARSA-N
MW495.53 g/mol
LogP4.19
Rot. Bonds7

About (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

(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 (PubChem CID 145182762) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145182762
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC Name(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
SMILESCC[C@@H](OC12CC3C(C[C@@H]3c3cc(-c4c(F)cccc4F)nnc31)C2C)C(=O)NCc1nnc(C)o1
InChIInChI=1S/C26H27F2N5O3/c1-4-21(25(34)29-11-22-32-30-13(3)35-22)36-26-10-17-14(12(26)2)8-15(17)16-9-20(31-33-24(16)26)23-18(27)6-5-7-19(23)28/h5-7,9,12,14-15,17,21H,4,8,10-11H2,1-3H3,(H,29,34)/t12?,14?,15-,17?,21-,26?/m1/s1
InChIKeyCIMFSUJTBMOISR-RFDRGKARSA-N
XLogP4.19
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2-[(1R)-1-[[(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]propyl]-5-methyl-1,3,4-oxadiazole
CID 134277495
(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-[[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,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
(1S,8S)-5-(2,6-difluorophenyl)-11-methyl-1-pyrimidin-5-yloxy-3,4-diazatetracyclo[6.4.2.02,7.010,14]tetradeca-2,4,6-triene
CID 145182723
CID 163543078
CID 163543078
(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-[[(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
N-[1-[5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethyl]-N-ethyl-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 134324691
[6-[(4S)-7-(2,6-difluorophenyl)-8,9-diazatetracyclo[9.1.1.02,4.05,10]trideca-5,7,9-trien-11-yl]-2-pyridinyl] trifluoromethanesulfonate
CID 142341543

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](OC12CC3C(C[C@@H]3c3cc(-c4c(F)cccc4F)nnc31)C2C)C(=O)NCc1nnc(C)o1.
What is the InChIKey of (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?
The InChIKey is CIMFSUJTBMOISR-RFDRGKARSA-N. The full InChI is InChI=1S/C26H27F2N5O3/c1-4-21(25(34)29-11-22-32-30-13(3)35-22)36-26-10-17-14(12(26)2)8-15(17)16-9-20(31-33-24(16)26)23-18(27)6-5-7-19(23)28/h5-7,9,12,14-15,17,21H,4,8,10-11H2,1-3H3,(H,29,34)/t12?,14?,15-,17?,21-,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.53 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145182762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).