3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile

C25H25FN6O2 — CID 171566539

IUPAC3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile
SMILESCC(=O)N1CCC(F)(c2cc3/c(=N/Cc4cccc(C#N)c4C)nc4n(c3cn2)CCO4)CC1
InChIInChI=1S/C25H25FN6O2/c1-16-18(13-27)4-3-5-19(16)14-29-23-20-12-22(25(26)6-8-31(9-7-25)17(2)33)28-15-21(20)32-10-11-34-24(32)30-23/h3-5,12,15H,6-11,14H2,1-2H3/b29-23-
InChIKeyJFINUCINVUIVTB-FAJYDZGRSA-N
MW460.51 g/mol
LogP2.91
Rot. Bonds3

About 3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile

3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile (PubChem CID 171566539) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile
PubChem CID171566539
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile
SMILESCC(=O)N1CCC(F)(c2cc3/c(=N/Cc4cccc(C#N)c4C)nc4n(c3cn2)CCO4)CC1
InChIInChI=1S/C25H25FN6O2/c1-16-18(13-27)4-3-5-19(16)14-29-23-20-12-22(25(26)6-8-31(9-7-25)17(2)33)28-15-21(20)32-10-11-34-24(32)30-23/h3-5,12,15H,6-11,14H2,1-2H3/b29-23-
InChIKeyJFINUCINVUIVTB-FAJYDZGRSA-N
XLogP2.91
TPSA96.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile with MolForge

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Related Compounds

US11584747, Example 178
CID 156114355
7-(4-Fluorophenyl)-3-(2-morpholin-4-ylethylamino)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
CID 11992312
1-(2-Ethoxyethyl)-7-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)pyrido[3,4-b]pyrazin-2-one
CID 11992316
1-(2-Ethoxyethyl)-7-(3-fluorophenyl)-3-(2-morpholin-4-ylethylamino)pyrido[3,4-b]pyrazin-2-one
CID 11992405
7-(3,4-Difluorophenyl)-1-(2-ethoxyethyl)-3-(2-morpholin-4-ylethylamino)pyrido[3,4-b]pyrazin-2-one
CID 11992406
1-(2-Ethoxyethyl)-3-(2-morpholin-4-ylethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-2-one
CID 11992409
7-(2,4-Difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
CID 24964707
7-(4-Fluoro-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
CID 24964709
7-(2,3-Difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
CID 24964710
7-(2-Fluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
CID 24965424
N-[(5S)-3-[4-[2-(cyanomethyl)-4-pyridinyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide
CID 91377366
4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[3-(morpholin-4-ylmethyl)-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
CID 156114451

Frequently Asked Questions

What is the IUPAC name of 3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile?
The IUPAC name of 3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile (CID 171566539) is 3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile is CC(=O)N1CCC(F)(c2cc3/c(=N/Cc4cccc(C#N)c4C)nc4n(c3cn2)CCO4)CC1.
What is the InChIKey of 3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile?
The InChIKey is JFINUCINVUIVTB-FAJYDZGRSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-16-18(13-27)4-3-5-19(16)14-29-23-20-12-22(25(26)6-8-31(9-7-25)17(2)33)28-15-21(20)32-10-11-34-24(32)30-23/h3-5,12,15H,6-11,14H2,1-2H3/b29-23-.
What are the key properties of 3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile?
3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile has a molecular weight of 460.51 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[11-(1-acetyl-4-fluoropiperidin-4-yl)-5-oxa-2,7,12-triazatricyclo[7.4.0.02,6]trideca-1(13),6,9,11-tetraen-8-ylidene]amino]methyl]-2-methylbenzonitrile is sourced from PubChem (CID 171566539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).