(1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H28F2N2O3 — CID 165428656

IUPAC(1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3ccc4c(c3)OC(F)(F)O4)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H28F2N2O3/c1-2-4-17-15-10-16(18-5-3-6-21(27)26(17)18)13-25(12-15)11-14-7-8-19-20(9-14)29-22(23,24)28-19/h7-9,15-18H,2-6,10-13H2,1H3/t15-,16+,17-,18-/m0/s1
InChIKeyUWXKBBHKOFHGPQ-MHORFTMASA-N
MW406.47 g/mol
LogP4.01
Rot. Bonds4

About (1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 165428656) has the molecular formula C22H28F2N2O3 and a molecular weight of 406.47 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID165428656
Molecular FormulaC22H28F2N2O3
Molecular Weight406.47 g/mol
Exact Mass406.21
IUPAC Name(1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3ccc4c(c3)OC(F)(F)O4)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H28F2N2O3/c1-2-4-17-15-10-16(18-5-3-6-21(27)26(17)18)13-25(12-15)11-14-7-8-19-20(9-14)29-22(23,24)28-19/h7-9,15-18H,2-6,10-13H2,1H3/t15-,16+,17-,18-/m0/s1
InChIKeyUWXKBBHKOFHGPQ-MHORFTMASA-N
XLogP4.01
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(1R,2S,8S,9S)-11-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307952
(1R,2S,8S,9S)-11-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164691215
2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
CID 165423602
(1R,2S,8S,9S)-11-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 166598906
3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
CID 164691219
formic acid;2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
CID 166599429
1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 70737453
(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169412199
(1R,2S,8S,9S)-11-(1,3-benzoxazol-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164689966
(1R,2S,8S,9S)-8-(3-methylbutyl)-11-[[5-(trifluoromethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164699813
(1R,2S,8S,9S)-11-[2-(4-chloropyrazol-1-yl)ethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317302
(1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164700013

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 165428656) is (1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCC[C@H]1[C@H]2C[C@H](CN(Cc3ccc4c(c3)OC(F)(F)O4)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is UWXKBBHKOFHGPQ-MHORFTMASA-N. The full InChI is InChI=1S/C22H28F2N2O3/c1-2-4-17-15-10-16(18-5-3-6-21(27)26(17)18)13-25(12-15)11-14-7-8-19-20(9-14)29-22(23,24)28-19/h7-9,15-18H,2-6,10-13H2,1H3/t15-,16+,17-,18-/m0/s1.
What are the key properties of (1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 406.47 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 165428656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).