methyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate

C31H25FN2O5S — CID 23832516

IUPACmethyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(C=c2sc3n(c2=O)C(c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cccc1OC
InChIInChI=1S/C31H25FN2O5S/c1-37-24-9-5-7-20(29(24)39-17-26(35)38-2)16-25-30(36)34-28(19-10-13-21(32)14-11-19)23-15-12-18-6-3-4-8-22(18)27(23)33-31(34)40-25/h3-11,13-14,16,28H,12,15,17H2,1-2H3
InChIKeyAKYXIOWKTCPBHV-UHFFFAOYSA-N
MW556.62 g/mol
LogP4.02
Rot. Bonds6

About methyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate

methyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 23832516) has the molecular formula C31H25FN2O5S and a molecular weight of 556.62 g/mol. Its IUPAC name is methyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate
PubChem CID23832516
Molecular FormulaC31H25FN2O5S
Molecular Weight556.62 g/mol
Exact Mass556.15
IUPAC Namemethyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(C=c2sc3n(c2=O)C(c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cccc1OC
InChIInChI=1S/C31H25FN2O5S/c1-37-24-9-5-7-20(29(24)39-17-26(35)38-2)16-25-30(36)34-28(19-10-13-21(32)14-11-19)23-15-12-18-6-3-4-8-22(18)27(23)33-31(34)40-25/h3-11,13-14,16,28H,12,15,17H2,1-2H3
InChIKeyAKYXIOWKTCPBHV-UHFFFAOYSA-N
XLogP4.02
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2-methoxy-6-[[11-(4-methylsulfanylphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenoxy]acetate
CID 23803707
11-(4-fluorophenyl)-14-[(2-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23832512
14-[(2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3435761
(14Z)-11-(4-fluorophenyl)-14-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6018652
methyl 2-[3-[[11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenoxy]acetate
CID 23803719
(11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 34396756
(11R,14E)-11-(4-fluorophenyl)-14-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631011
(11R,14E)-14-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124530849
11-(4-fluorophenyl)-14-[(4-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23745502
(11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-fluorophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631269
(14Z)-14-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6522674
(11S,14Z)-11-(4-fluorophenyl)-14-[(3-iodo-4-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531236

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate (CID 23832516) is methyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate is COC(=O)COc1c(C=c2sc3n(c2=O)C(c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cccc1OC.
What is the InChIKey of methyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate?
The InChIKey is AKYXIOWKTCPBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O5S/c1-37-24-9-5-7-20(29(24)39-17-26(35)38-2)16-25-30(36)34-28(19-10-13-21(32)14-11-19)23-15-12-18-6-3-4-8-22(18)27(23)33-31(34)40-25/h3-11,13-14,16,28H,12,15,17H2,1-2H3.
What are the key properties of methyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate?
methyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 556.62 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 23832516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).