3-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-methoxy-4-[methyl(sulfanyl)amino]phenyl]but-3-en-2-one

C26H22FN3O3S — CID 144679853

IUPAC3-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-methoxy-4-[methyl(sulfanyl)amino]phenyl]but-3-en-2-one
SMILESC=C(C(C)=O)c1cc(-c2ccc3c(n2)-c2cc4c(F)cccc4n2CO3)c(N(C)S)cc1OC
InChIInChI=1S/C26H22FN3O3S/c1-14(15(2)31)16-10-18(22(29(3)34)12-25(16)32-4)20-8-9-24-26(28-20)23-11-17-19(27)6-5-7-21(17)30(23)13-33-24/h5-12,34H,1,13H2,2-4H3
InChIKeyCGTKXBCELSMRLV-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.75
Rot. Bonds5

About 3-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-methoxy-4-[methyl(sulfanyl)amino]phenyl]but-3-en-2-one

3-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-methoxy-4-[methyl(sulfanyl)amino]phenyl]but-3-en-2-one (PubChem CID 144679853) has the molecular formula C26H22FN3O3S and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-methoxy-4-[methyl(sulfanyl)amino]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-methoxy-4-[methyl(sulfanyl)amino]phenyl]but-3-en-2-one
PubChem CID144679853
Molecular FormulaC26H22FN3O3S
Molecular Weight475.55 g/mol
Exact Mass475.14
IUPAC Name3-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-methoxy-4-[methyl(sulfanyl)amino]phenyl]but-3-en-2-one
SMILESC=C(C(C)=O)c1cc(-c2ccc3c(n2)-c2cc4c(F)cccc4n2CO3)c(N(C)S)cc1OC
InChIInChI=1S/C26H22FN3O3S/c1-14(15(2)31)16-10-18(22(29(3)34)12-25(16)32-4)20-8-9-24-26(28-20)23-11-17-19(27)6-5-7-21(17)30(23)13-33-24/h5-12,34H,1,13H2,2-4H3
InChIKeyCGTKXBCELSMRLV-UHFFFAOYSA-N
XLogP5.75
TPSA56.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-methoxy-4-[methyl(sulfanyl)amino]phenyl]but-3-en-2-one?
The IUPAC name of 3-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-methoxy-4-[methyl(sulfanyl)amino]phenyl]but-3-en-2-one (CID 144679853) is 3-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-methoxy-4-[methyl(sulfanyl)amino]phenyl]but-3-en-2-one.
What is the SMILES notation for 3-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-methoxy-4-[methyl(sulfanyl)amino]phenyl]but-3-en-2-one?
The canonical SMILES for 3-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-methoxy-4-[methyl(sulfanyl)amino]phenyl]but-3-en-2-one is C=C(C(C)=O)c1cc(-c2ccc3c(n2)-c2cc4c(F)cccc4n2CO3)c(N(C)S)cc1OC.
What is the InChIKey of 3-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-methoxy-4-[methyl(sulfanyl)amino]phenyl]but-3-en-2-one?
The InChIKey is CGTKXBCELSMRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3S/c1-14(15(2)31)16-10-18(22(29(3)34)12-25(16)32-4)20-8-9-24-26(28-20)23-11-17-19(27)6-5-7-21(17)30(23)13-33-24/h5-12,34H,1,13H2,2-4H3.
What are the key properties of 3-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-methoxy-4-[methyl(sulfanyl)amino]phenyl]but-3-en-2-one?
3-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-methoxy-4-[methyl(sulfanyl)amino]phenyl]but-3-en-2-one has a molecular weight of 475.55 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-methoxy-4-[methyl(sulfanyl)amino]phenyl]but-3-en-2-one is sourced from PubChem (CID 144679853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).