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-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one

C27H31ClFN5O3S — CID 123877298

IUPAC1-[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-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one
SMILESCOCCN(CC=CC(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1)CC1CCCO1
InChIInChI=1S/C27H31ClFN5O3S/c1-36-13-11-33(15-19-4-3-12-37-19)9-2-5-24(35)34-10-8-20-23(16-34)38-27-25(20)26(30-17-31-27)32-18-6-7-22(29)21(28)14-18/h2,5-7,14,17,19H,3-4,8-13,15-16H2,1H3,(H,30,31,32)
InChIKeyBDFXFWSMLNIUKL-UHFFFAOYSA-N
MW560.10 g/mol
LogP4.80
Rot. Bonds10

About 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-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one

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-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one (PubChem CID 123877298) has the molecular formula C27H31ClFN5O3S and a molecular weight of 560.10 g/mol. Its IUPAC name is 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-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one.

Molecular Properties

Compound Name1-[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-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one
PubChem CID123877298
Molecular FormulaC27H31ClFN5O3S
Molecular Weight560.10 g/mol
Exact Mass559.18
IUPAC Name1-[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-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one
SMILESCOCCN(CC=CC(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1)CC1CCCO1
InChIInChI=1S/C27H31ClFN5O3S/c1-36-13-11-33(15-19-4-3-12-37-19)9-2-5-24(35)34-10-8-20-23(16-34)38-27-25(20)26(30-17-31-27)32-18-6-7-22(29)21(28)14-18/h2,5-7,14,17,19H,3-4,8-13,15-16H2,1H3,(H,30,31,32)
InChIKeyBDFXFWSMLNIUKL-UHFFFAOYSA-N
XLogP4.80
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.10
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one?
The IUPAC name of 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-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one (CID 123877298) is 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-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one.
What is the SMILES notation for 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-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one?
The canonical SMILES for 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-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one is COCCN(CC=CC(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1)CC1CCCO1.
What is the InChIKey of 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-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one?
The InChIKey is BDFXFWSMLNIUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O3S/c1-36-13-11-33(15-19-4-3-12-37-19)9-2-5-24(35)34-10-8-20-23(16-34)38-27-25(20)26(30-17-31-27)32-18-6-7-22(29)21(28)14-18/h2,5-7,14,17,19H,3-4,8-13,15-16H2,1H3,(H,30,31,32).
What are the key properties of 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-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one?
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-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one has a molecular weight of 560.10 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methoxyethyl(oxolan-2-ylmethyl)amino]but-2-en-1-one is sourced from PubChem (CID 123877298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).