(1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

C21H18FN7O2 — CID 171761429

IUPAC(1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1ccnc(N2CCC(F)(C(=O)N3C[C@@H]4C[C@H]3c3cncc(C#N)c3O4)CC2)n1
InChIInChI=1S/C21H18FN7O2/c22-21(2-5-28(6-3-21)20-26-4-1-14(9-24)27-20)19(30)29-12-15-7-17(29)16-11-25-10-13(8-23)18(16)31-15/h1,4,10-11,15,17H,2-3,5-7,12H2/t15-,17-/m0/s1
InChIKeySVSSCZLPUFMZHN-RDJZCZTQSA-N
MW419.42 g/mol
LogP1.66
Rot. Bonds2

About (1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

(1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 171761429) has the molecular formula C21H18FN7O2 and a molecular weight of 419.42 g/mol. Its IUPAC name is (1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.

Molecular Properties

Compound Name(1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID171761429
Molecular FormulaC21H18FN7O2
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name(1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1ccnc(N2CCC(F)(C(=O)N3C[C@@H]4C[C@H]3c3cncc(C#N)c3O4)CC2)n1
InChIInChI=1S/C21H18FN7O2/c22-21(2-5-28(6-3-21)20-26-4-1-14(9-24)27-20)19(30)29-12-15-7-17(29)16-11-25-10-13(8-23)18(16)31-15/h1,4,10-11,15,17H,2-3,5-7,12H2/t15-,17-/m0/s1
InChIKeySVSSCZLPUFMZHN-RDJZCZTQSA-N
XLogP1.66
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The IUPAC name of (1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 171761429) is (1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.
What is the SMILES notation for (1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The canonical SMILES for (1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is N#Cc1ccnc(N2CCC(F)(C(=O)N3C[C@@H]4C[C@H]3c3cncc(C#N)c3O4)CC2)n1.
What is the InChIKey of (1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is SVSSCZLPUFMZHN-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H18FN7O2/c22-21(2-5-28(6-3-21)20-26-4-1-14(9-24)27-20)19(30)29-12-15-7-17(29)16-11-25-10-13(8-23)18(16)31-15/h1,4,10-11,15,17H,2-3,5-7,12H2/t15-,17-/m0/s1.
What are the key properties of (1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
(1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile has a molecular weight of 419.42 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is sourced from PubChem (CID 171761429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).