1-[[(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]cyclopropane-1-carboxamide

C21H21F2N3O2 — CID 122683618

IUPAC1-[[(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]cyclopropane-1-carboxamide
SMILESCC1(C)[C@H]2CC[C@]1(OC1(C(N)=O)CC1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C21H21F2N3O2/c1-19(2)12-6-7-21(19,28-20(8-9-20)18(24)27)17-11(12)10-15(25-26-17)16-13(22)4-3-5-14(16)23/h3-5,10,12H,6-9H2,1-2H3,(H2,24,27)/t12-,21-/m0/s1
InChIKeyWOQNRDWHRTXJCS-QKVFXAPYSA-N
MW385.41 g/mol
LogP3.57
Rot. Bonds4

About 1-[[(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]cyclopropane-1-carboxamide

1-[[(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]cyclopropane-1-carboxamide (PubChem CID 122683618) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-[[(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]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[(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]cyclopropane-1-carboxamide
PubChem CID122683618
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name1-[[(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]cyclopropane-1-carboxamide
SMILESCC1(C)[C@H]2CC[C@]1(OC1(C(N)=O)CC1)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C21H21F2N3O2/c1-19(2)12-6-7-21(19,28-20(8-9-20)18(24)27)17-11(12)10-15(25-26-17)16-13(22)4-3-5-14(16)23/h3-5,10,12H,6-9H2,1-2H3,(H2,24,27)/t12-,21-/m0/s1
InChIKeyWOQNRDWHRTXJCS-QKVFXAPYSA-N
XLogP3.57
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[(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]cyclopropane-1-carboxamide 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
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-[[(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
(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)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]oxy]-N-ethylbutanamide
CID 122683714
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
(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
azetidin-1-yl-[(8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 134545402
(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
(1S,8S)-N-cyclobutyl-5-(2,6-difluorophenyl)-N,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 118044856

Frequently Asked Questions

What is the IUPAC name of 1-[[(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]cyclopropane-1-carboxamide?
The IUPAC name of 1-[[(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]cyclopropane-1-carboxamide (CID 122683618) is 1-[[(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]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[(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]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[(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]cyclopropane-1-carboxamide is CC1(C)[C@H]2CC[C@]1(OC1(C(N)=O)CC1)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 1-[[(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]cyclopropane-1-carboxamide?
The InChIKey is WOQNRDWHRTXJCS-QKVFXAPYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-19(2)12-6-7-21(19,28-20(8-9-20)18(24)27)17-11(12)10-15(25-26-17)16-13(22)4-3-5-14(16)23/h3-5,10,12H,6-9H2,1-2H3,(H2,24,27)/t12-,21-/m0/s1.
What are the key properties of 1-[[(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]cyclopropane-1-carboxamide?
1-[[(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]cyclopropane-1-carboxamide has a molecular weight of 385.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(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]cyclopropane-1-carboxamide is sourced from PubChem (CID 122683618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).