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

C21H21FN6O3 — CID 171761421

IUPAC(1S,9S)-11-[4-fluoro-1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESCOc1cnc(N2CCC(F)(C(=O)N3C[C@@H]4C[C@H]3c3cncc(C#N)c3O4)CC2)nc1
InChIInChI=1S/C21H21FN6O3/c1-30-15-9-25-20(26-10-15)27-4-2-21(22,3-5-27)19(29)28-12-14-6-17(28)16-11-24-8-13(7-23)18(16)31-14/h8-11,14,17H,2-6,12H2,1H3/t14-,17-/m0/s1
InChIKeyABBHAEJLTIBVPB-YOEHRIQHSA-N
MW424.44 g/mol
LogP1.79
Rot. Bonds3

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

(1S,9S)-11-[4-fluoro-1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 171761421) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is (1S,9S)-11-[4-fluoro-1-(5-methoxypyrimidin-2-yl)piperidine-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-[4-fluoro-1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID171761421
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name(1S,9S)-11-[4-fluoro-1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESCOc1cnc(N2CCC(F)(C(=O)N3C[C@@H]4C[C@H]3c3cncc(C#N)c3O4)CC2)nc1
InChIInChI=1S/C21H21FN6O3/c1-30-15-9-25-20(26-10-15)27-4-2-21(22,3-5-27)19(29)28-12-14-6-17(28)16-11-24-8-13(7-23)18(16)31-14/h8-11,14,17H,2-6,12H2,1H3/t14-,17-/m0/s1
InChIKeyABBHAEJLTIBVPB-YOEHRIQHSA-N
XLogP1.79
TPSA104.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,9S)-11-[4-fluoro-1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[4-fluoro-1-(5-methoxypyrimidin-2-yl)piperidine-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-[4-fluoro-1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 171761421) is (1S,9S)-11-[4-fluoro-1-(5-methoxypyrimidin-2-yl)piperidine-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-[4-fluoro-1-(5-methoxypyrimidin-2-yl)piperidine-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-[4-fluoro-1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is COc1cnc(N2CCC(F)(C(=O)N3C[C@@H]4C[C@H]3c3cncc(C#N)c3O4)CC2)nc1.
What is the InChIKey of (1S,9S)-11-[4-fluoro-1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is ABBHAEJLTIBVPB-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-30-15-9-25-20(26-10-15)27-4-2-21(22,3-5-27)19(29)28-12-14-6-17(28)16-11-24-8-13(7-23)18(16)31-14/h8-11,14,17H,2-6,12H2,1H3/t14-,17-/m0/s1.
What are the key properties of (1S,9S)-11-[4-fluoro-1-(5-methoxypyrimidin-2-yl)piperidine-4-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
(1S,9S)-11-[4-fluoro-1-(5-methoxypyrimidin-2-yl)piperidine-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 424.44 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[4-fluoro-1-(5-methoxypyrimidin-2-yl)piperidine-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 171761421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).