6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile

C21H20FN5O2 — CID 166099717

IUPAC6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(N2CCC(F)(C(=O)N3C[C@@H]4C[C@H]3c3ccccc3O4)CC2)ncn1
InChIInChI=1S/C21H20FN5O2/c22-21(5-7-26(8-6-21)19-9-14(11-23)24-13-25-19)20(28)27-12-15-10-17(27)16-3-1-2-4-18(16)29-15/h1-4,9,13,15,17H,5-8,10,12H2/t15-,17-/m0/s1
InChIKeyGXPQCTYMVDLOHQ-RDJZCZTQSA-N
MW393.42 g/mol
LogP2.39
Rot. Bonds2

About 6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile

6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 166099717) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
PubChem CID166099717
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(N2CCC(F)(C(=O)N3C[C@@H]4C[C@H]3c3ccccc3O4)CC2)ncn1
InChIInChI=1S/C21H20FN5O2/c22-21(5-7-26(8-6-21)19-9-14(11-23)24-13-25-19)20(28)27-12-15-10-17(27)16-3-1-2-4-18(16)29-15/h1-4,9,13,15,17H,5-8,10,12H2/t15-,17-/m0/s1
InChIKeyGXPQCTYMVDLOHQ-RDJZCZTQSA-N
XLogP2.39
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile (CID 166099717) is 6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile is N#Cc1cc(N2CCC(F)(C(=O)N3C[C@@H]4C[C@H]3c3ccccc3O4)CC2)ncn1.
What is the InChIKey of 6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is GXPQCTYMVDLOHQ-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H20FN5O2/c22-21(5-7-26(8-6-21)19-9-14(11-23)24-13-25-19)20(28)27-12-15-10-17(27)16-3-1-2-4-18(16)29-15/h1-4,9,13,15,17H,5-8,10,12H2/t15-,17-/m0/s1.
What are the key properties of 6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile?
6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 393.42 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-fluoro-4-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carbonyl]piperidin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166099717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).