(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

C23H28F2N4O2 — CID 176500052

IUPAC(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
SMILESO=c1c(CN2CCCC(F)(F)C2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(O)cn2)C1
InChIInChI=1S/C23H28F2N4O2/c24-23(25)6-1-7-27(15-23)12-17-2-5-21-18-8-16(11-29(21)22(17)31)10-28(13-18)14-19-3-4-20(30)9-26-19/h2-5,9,16,18,30H,1,6-8,10-15H2/t16-,18+/m0/s1
InChIKeyUPCNWZSJCVKHRI-FUHWJXTLSA-N
MW430.50 g/mol
LogP2.80
Rot. Bonds4

About (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

(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 (PubChem CID 176500052) has the molecular formula C23H28F2N4O2 and a molecular weight of 430.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176500052
Molecular FormulaC23H28F2N4O2
Molecular Weight430.50 g/mol
Exact Mass430.22
IUPAC Name(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
SMILESO=c1c(CN2CCCC(F)(F)C2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(O)cn2)C1
InChIInChI=1S/C23H28F2N4O2/c24-23(25)6-1-7-27(15-23)12-17-2-5-21-18-8-16(11-29(21)22(17)31)10-28(13-18)14-19-3-4-20(30)9-26-19/h2-5,9,16,18,30H,1,6-8,10-15H2/t16-,18+/m0/s1
InChIKeyUPCNWZSJCVKHRI-FUHWJXTLSA-N
XLogP2.80
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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-[[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-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896977
(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)-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)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-11-(2-methylpyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643410
(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
(1R,9S)-5-(azepane-1-carbonyl)-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640494
(1R,9S)-5-[(4-acetylpiperazin-1-yl)methyl]-11-[(1-methylpyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500992

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1c(CN2CCCC(F)(F)C2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(O)cn2)C1.
What is the InChIKey of (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?
The InChIKey is UPCNWZSJCVKHRI-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H28F2N4O2/c24-23(25)6-1-7-27(15-23)12-17-2-5-21-18-8-16(11-29(21)22(17)31)10-28(13-18)14-19-3-4-20(30)9-26-19/h2-5,9,16,18,30H,1,6-8,10-15H2/t16-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.50 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 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-[(5-hydroxy-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176500052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).