5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

C25H30FN5O3 — CID 89233111

IUPAC5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESC=C/C=C1/OC[C@H](CNC2CCN(CC3Cn4c(=O)ccc5ccc(F)c3c54)CC2)O/C1=N/N
InChIInChI=1S/C25H30FN5O3/c1-2-3-21-25(29-27)34-19(15-33-21)12-28-18-8-10-30(11-9-18)13-17-14-31-22(32)7-5-16-4-6-20(26)23(17)24(16)31/h2-7,17-19,28H,1,8-15,27H2/b21-3+,29-25+/t17?,19-/m0/s1
InChIKeySDIDRVDWORNBNC-LCNTWAALSA-N
MW467.55 g/mol
LogP2.05
Rot. Bonds6

About 5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (PubChem CID 89233111) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is 5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

Molecular Properties

Compound Name5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
PubChem CID89233111
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Name5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESC=C/C=C1/OC[C@H](CNC2CCN(CC3Cn4c(=O)ccc5ccc(F)c3c54)CC2)O/C1=N/N
InChIInChI=1S/C25H30FN5O3/c1-2-3-21-25(29-27)34-19(15-33-21)12-28-18-8-10-30(11-9-18)13-17-14-31-22(32)7-5-16-4-6-20(26)23(17)24(16)31/h2-7,17-19,28H,1,8-15,27H2/b21-3+,29-25+/t17?,19-/m0/s1
InChIKeySDIDRVDWORNBNC-LCNTWAALSA-N
XLogP2.05
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]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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Launch Full Analysis

Related Compounds

(3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 91800624
(3R)-3-[[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 59355197
(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
(3R)-3-[[4-(1-benzofuran-2-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;2,2,2-trifluoroacetic acid
CID 91800623
(3R)-5-fluoro-3-[[4-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;hydrochloride
CID 68556054
3-[[4-(5,6-dihydrofuro[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 24891350
3-[[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one;dihydrochloride
CID 25100466
3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 68529880
(3R)-5-fluoro-3-[[4-[[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enyl]amino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 25101878
6-[[[1-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 24890996
3-[[4-(2,3-dihydro-1H-pyrido[3,4-b][1,4]oxazin-7-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 24891049
[1-[(5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
CID 68529464

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The IUPAC name of 5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (CID 89233111) is 5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]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 5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The canonical SMILES for 5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is C=C/C=C1/OC[C@H](CNC2CCN(CC3Cn4c(=O)ccc5ccc(F)c3c54)CC2)O/C1=N/N.
What is the InChIKey of 5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The InChIKey is SDIDRVDWORNBNC-LCNTWAALSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-2-3-21-25(29-27)34-19(15-33-21)12-28-18-8-10-30(11-9-18)13-17-14-31-22(32)7-5-16-4-6-20(26)23(17)24(16)31/h2-7,17-19,28H,1,8-15,27H2/b21-3+,29-25+/t17?,19-/m0/s1.
What are the key properties of 5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]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 467.55 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[4-[[(2S,5E,6E)-6-hydrazinylidene-5-prop-2-enylidene-1,4-dioxan-2-yl]methylamino]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 89233111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).