(1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H27F2N5O — CID 176505817

IUPAC(1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(CN2CCCC(F)(F)C2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cnccn2)C1
InChIInChI=1S/C22H27F2N5O/c23-22(24)4-1-7-27(15-22)12-17-2-3-20-18-8-16(11-29(20)21(17)30)10-28(13-18)14-19-9-25-5-6-26-19/h2-3,5-6,9,16,18H,1,4,7-8,10-15H2/t16-,18+/m0/s1
InChIKeyJNCPLKDXRFSBFA-FUHWJXTLSA-N
MW415.49 g/mol
LogP2.49
Rot. Bonds4

About (1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176505817) has the molecular formula C22H27F2N5O and a molecular weight of 415.49 g/mol. Its IUPAC name is (1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176505817
Molecular FormulaC22H27F2N5O
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name(1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(CN2CCCC(F)(F)C2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cnccn2)C1
InChIInChI=1S/C22H27F2N5O/c23-22(24)4-1-7-27(15-22)12-17-2-3-20-18-8-16(11-29(20)21(17)30)10-28(13-18)14-19-9-25-5-6-26-19/h2-3,5-6,9,16,18H,1,4,7-8,10-15H2/t16-,18+/m0/s1
InChIKeyJNCPLKDXRFSBFA-FUHWJXTLSA-N
XLogP2.49
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-[(5-hydroxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500052
(1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655761
(1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172669022
(1R,9S)-11-[(2-methylsulfanylpyrimidin-5-yl)methyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655283
(1R,9S)-11-(imidazo[1,2-a]pyridin-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670629
(1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172656004
(1R,9S)-5-pyridin-3-yl-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40533470
(1R,9S)-11-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172663306
(1R,9S)-11-(furan-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172662502
(1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172671671
(1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660857
(1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655298

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176505817) is (1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(CN2CCCC(F)(F)C2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cnccn2)C1.
What is the InChIKey of (1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is JNCPLKDXRFSBFA-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H27F2N5O/c23-22(24)4-1-7-27(15-22)12-17-2-3-20-18-8-16(11-29(20)21(17)30)10-28(13-18)14-19-9-25-5-6-26-19/h2-3,5-6,9,16,18H,1,4,7-8,10-15H2/t16-,18+/m0/s1.
What are the key properties of (1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 415.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[(3,3-difluoropiperidin-1-yl)methyl]-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176505817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).