(3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

C24H26FN3O2 — CID 68600269

IUPAC(3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESO=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCC=Cc2ccco2)CC1
InChIInChI=1S/C24H26FN3O2/c25-21-7-5-17-6-8-22(29)28-16-18(23(21)24(17)28)15-27-12-9-19(10-13-27)26-11-1-3-20-4-2-14-30-20/h1-8,14,18-19,26H,9-13,15-16H2/t18-/m1/s1
InChIKeyAWBMWUPQUNCJHR-GOSISDBHSA-N
MW407.49 g/mol
LogP3.60
Rot. Bonds6

About (3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

(3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (PubChem CID 68600269) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is (3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

Molecular Properties

Compound Name(3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
PubChem CID68600269
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name(3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESO=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCC=Cc2ccco2)CC1
InChIInChI=1S/C24H26FN3O2/c25-21-7-5-17-6-8-22(29)28-16-18(23(21)24(17)28)15-27-12-9-19(10-13-27)26-11-1-3-20-4-2-14-30-20/h1-8,14,18-19,26H,9-13,15-16H2/t18-/m1/s1
InChIKeyAWBMWUPQUNCJHR-GOSISDBHSA-N
XLogP3.60
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The IUPAC name of (3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (CID 68600269) is (3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.
What is the SMILES notation for (3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The canonical SMILES for (3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCC=Cc2ccco2)CC1.
What is the InChIKey of (3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The InChIKey is AWBMWUPQUNCJHR-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26FN3O2/c25-21-7-5-17-6-8-22(29)28-16-18(23(21)24(17)28)15-27-12-9-19(10-13-27)26-11-1-3-20-4-2-14-30-20/h1-8,14,18-19,26H,9-13,15-16H2/t18-/m1/s1.
What are the key properties of (3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
(3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one has a molecular weight of 407.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-fluoro-3-[[4-[3-(furan-2-yl)prop-2-enylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is sourced from PubChem (CID 68600269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).