1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one

C25H26ClN5O3S — CID 66849934

IUPAC1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one
SMILESO=C(C=CCN1CC2CCC(C1)O2)N1CCc2c(sc3ncnc(Nc4cc(O)cc(Cl)c4)c23)C1
InChIInChI=1S/C25H26ClN5O3S/c26-15-8-16(10-17(32)9-15)29-24-23-20-5-7-31(13-21(20)35-25(23)28-14-27-24)22(33)2-1-6-30-11-18-3-4-19(12-30)34-18/h1-2,8-10,14,18-19,32H,3-7,11-13H2,(H,27,28,29)
InChIKeyHNTJLXNKQDJFCU-UHFFFAOYSA-N
MW512.04 g/mol
LogP4.10
Rot. Bonds5

About 1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one

1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one (PubChem CID 66849934) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is 1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one
PubChem CID66849934
Molecular FormulaC25H26ClN5O3S
Molecular Weight512.04 g/mol
Exact Mass511.14
IUPAC Name1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one
SMILESO=C(C=CCN1CC2CCC(C1)O2)N1CCc2c(sc3ncnc(Nc4cc(O)cc(Cl)c4)c23)C1
InChIInChI=1S/C25H26ClN5O3S/c26-15-8-16(10-17(32)9-15)29-24-23-20-5-7-31(13-21(20)35-25(23)28-14-27-24)22(33)2-1-6-30-11-18-3-4-19(12-30)34-18/h1-2,8-10,14,18-19,32H,3-7,11-13H2,(H,27,28,29)
InChIKeyHNTJLXNKQDJFCU-UHFFFAOYSA-N
XLogP4.10
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.04
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one with MolForge

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Related Compounds

4-[(E)-4-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58116972
(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
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-thiomorpholin-4-ylbut-2-en-1-one
CID 66877709
(E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-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]but-2-en-1-one
CID 70915393
(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-(1,3-thiazolidin-3-yl)but-2-en-1-one
CID 59586963
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-(4-cyclopentylpiperazin-1-yl)but-2-en-1-one
CID 123872766
(E)-4-(2-azabicyclo[2.2.2]octan-2-yl)-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]but-2-en-1-one
CID 58116826
1-[4-[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-oxobut-2-enyl]-N-methylpiperidine-3-carboxamide
CID 123729844
(E)-1-[3-(3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
CID 70806936
(E)-1-[3-(4-chloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(methylamino)but-2-en-1-one
CID 143544984
4-[(E)-4-[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-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58116823
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-dimethylpiperidin-1-yl)but-2-en-1-one
CID 66877451

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one?
The IUPAC name of 1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one (CID 66849934) is 1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one.
What is the SMILES notation for 1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one?
The canonical SMILES for 1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one is O=C(C=CCN1CC2CCC(C1)O2)N1CCc2c(sc3ncnc(Nc4cc(O)cc(Cl)c4)c23)C1.
What is the InChIKey of 1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one?
The InChIKey is HNTJLXNKQDJFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c26-15-8-16(10-17(32)9-15)29-24-23-20-5-7-31(13-21(20)35-25(23)28-14-27-24)22(33)2-1-6-30-11-18-3-4-19(12-30)34-18/h1-2,8-10,14,18-19,32H,3-7,11-13H2,(H,27,28,29).
What are the key properties of 1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one?
1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one has a molecular weight of 512.04 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-5-hydroxyanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-en-1-one is sourced from PubChem (CID 66849934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).