(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one

C25H27ClFN5O2S — CID 59587028

IUPAC(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one
SMILESCC1CN(C/C=C/C(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)c(Cl)c5)c34)C2)CC(C)O1
InChIInChI=1S/C25H27ClFN5O2S/c1-15-11-31(12-16(2)34-15)8-3-4-22(33)32-9-7-18-21(13-32)35-25-23(18)24(28-14-29-25)30-17-5-6-20(27)19(26)10-17/h3-6,10,14-16H,7-9,11-13H2,1-2H3,(H,28,29,30)/b4-3+
InChIKeyNRMFSXPGSNJKGQ-ONEGZZNKSA-N
MW516.04 g/mol
LogP4.78
Rot. Bonds5

About (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one

(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one (PubChem CID 59587028) has the molecular formula C25H27ClFN5O2S and a molecular weight of 516.04 g/mol. Its IUPAC name is (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one
PubChem CID59587028
Molecular FormulaC25H27ClFN5O2S
Molecular Weight516.04 g/mol
Exact Mass515.16
IUPAC Name(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one
SMILESCC1CN(C/C=C/C(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)c(Cl)c5)c34)C2)CC(C)O1
InChIInChI=1S/C25H27ClFN5O2S/c1-15-11-31(12-16(2)34-15)8-3-4-22(33)32-9-7-18-21(13-32)35-25-23(18)24(28-14-29-25)30-17-5-6-20(27)19(26)10-17/h3-6,10,14-16H,7-9,11-13H2,1-2H3,(H,28,29,30)/b4-3+
InChIKeyNRMFSXPGSNJKGQ-ONEGZZNKSA-N
XLogP4.78
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.04
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one?
The IUPAC name of (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one (CID 59587028) is (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one is CC1CN(C/C=C/C(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)c(Cl)c5)c34)C2)CC(C)O1.
What is the InChIKey of (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one?
The InChIKey is NRMFSXPGSNJKGQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H27ClFN5O2S/c1-15-11-31(12-16(2)34-15)8-3-4-22(33)32-9-7-18-21(13-32)35-25-23(18)24(28-14-29-25)30-17-5-6-20(27)19(26)10-17/h3-6,10,14-16H,7-9,11-13H2,1-2H3,(H,28,29,30)/b4-3+.
What are the key properties of (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one?
(E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one has a molecular weight of 516.04 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one is sourced from PubChem (CID 59587028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).