methyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate

C33H27F2N3O6S — CID 89434950

IUPACmethyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
SMILESC=C/C=C(\C=C/CF)c1oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc2c1C(=O)OC
InChIInChI=1S/C33H27F2N3O6S/c1-5-8-19(9-7-14-34)32-30(33(39)42-3)22-15-21(26(17-29(22)44-32)37(2)45(4,40)41)24-12-13-28-31(36-24)27-16-20-23(35)10-6-11-25(20)38(27)18-43-28/h5-13,15-17H,1,14,18H2,2-4H3/b9-7-,19-8+
InChIKeyCKVYMWQNLWHNTG-DJFIPANJSA-N
MW631.66 g/mol
LogP6.88
Rot. Bonds8

About methyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate

methyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate (PubChem CID 89434950) has the molecular formula C33H27F2N3O6S and a molecular weight of 631.66 g/mol. Its IUPAC name is methyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
PubChem CID89434950
Molecular FormulaC33H27F2N3O6S
Molecular Weight631.66 g/mol
Exact Mass631.16
IUPAC Namemethyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
SMILESC=C/C=C(\C=C/CF)c1oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc2c1C(=O)OC
InChIInChI=1S/C33H27F2N3O6S/c1-5-8-19(9-7-14-34)32-30(33(39)42-3)22-15-21(26(17-29(22)44-32)37(2)45(4,40)41)24-12-13-28-31(36-24)27-16-20-23(35)10-6-11-25(20)38(27)18-43-28/h5-13,15-17H,1,14,18H2,2-4H3/b9-7-,19-8+
InChIKeyCKVYMWQNLWHNTG-DJFIPANJSA-N
XLogP6.88
TPSA103.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.66
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate (CID 89434950) is methyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate is C=C/C=C(\C=C/CF)c1oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc2c1C(=O)OC.
What is the InChIKey of methyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
The InChIKey is CKVYMWQNLWHNTG-DJFIPANJSA-N. The full InChI is InChI=1S/C33H27F2N3O6S/c1-5-8-19(9-7-14-34)32-30(33(39)42-3)22-15-21(26(17-29(22)44-32)37(2)45(4,40)41)24-12-13-28-31(36-24)27-16-20-23(35)10-6-11-25(20)38(27)18-43-28/h5-13,15-17H,1,14,18H2,2-4H3/b9-7-,19-8+.
What are the key properties of methyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate?
methyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate has a molecular weight of 631.66 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]-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)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 89434950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).