(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

C22H32Cl2F2N4O2 — CID 172896977

IUPAC(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
SMILESCl.Cl.O=C([C@@H]1CC(F)(F)CN1)N1C[C@@H]2C[C@H](C1)c1ccc(CN3CCCCC3)c(=O)n1C2
InChIInChI=1S/C22H30F2N4O2.2ClH/c23-22(24)9-18(25-14-22)21(30)27-10-15-8-17(13-27)19-5-4-16(20(29)28(19)11-15)12-26-6-2-1-3-7-26;;/h4-5,15,17-18,25H,1-3,6-14H2;2*1H/t15-,17+,18-;;/m0../s1
InChIKeyICFSOWWYGXKIHF-DUWHWJALSA-N
MW493.43 g/mol
LogP2.62
Rot. Bonds3

About (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

(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 (PubChem CID 172896977) has the molecular formula C22H32Cl2F2N4O2 and a molecular weight of 493.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172896977
Molecular FormulaC22H32Cl2F2N4O2
Molecular Weight493.43 g/mol
Exact Mass492.19
IUPAC Name(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
SMILESCl.Cl.O=C([C@@H]1CC(F)(F)CN1)N1C[C@@H]2C[C@H](C1)c1ccc(CN3CCCCC3)c(=O)n1C2
InChIInChI=1S/C22H30F2N4O2.2ClH/c23-22(24)9-18(25-14-22)21(30)27-10-15-8-17(13-27)19-5-4-16(20(29)28(19)11-15)12-26-6-2-1-3-7-26;;/h4-5,15,17-18,25H,1-3,6-14H2;2*1H/t15-,17+,18-;;/m0../s1
InChIKeyICFSOWWYGXKIHF-DUWHWJALSA-N
XLogP2.62
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

formic acid;(1R,9S)-11-[2-(2-oxo-1-pyridinyl)acetyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172909935
acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate
CID 172910925
(1R,9S)-5-[(4-ethylpiperazin-1-yl)methyl]-11-[(2S)-oxolane-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500226
(1R,9S)-5-(pyrrolidin-1-ylmethyl)-11-[4-(1,2,4-triazol-1-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670855
(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)-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-[(2S)-2-aminopropanoyl]-5-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644644
(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,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162806083
(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-[[(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-(1,1-dioxothian-4-yl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660322

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.Cl.O=C([C@@H]1CC(F)(F)CN1)N1C[C@@H]2C[C@H](C1)c1ccc(CN3CCCCC3)c(=O)n1C2.
What is the InChIKey of (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?
The InChIKey is ICFSOWWYGXKIHF-DUWHWJALSA-N. The full InChI is InChI=1S/C22H30F2N4O2.2ClH/c23-22(24)9-18(25-14-22)21(30)27-10-15-8-17(13-27)19-5-4-16(20(29)28(19)11-15)12-26-6-2-1-3-7-26;;/h4-5,15,17-18,25H,1-3,6-14H2;2*1H/t15-,17+,18-;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 493.43 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172896977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).