6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide

C31H24FN5O3 — CID 89435027

IUPAC6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3ccc4c(n3)-c3nn5ccccc5c3CO4)cc12
InChIInChI=1S/C31H24FN5O3/c1-33-31(38)27-20-14-19(24(36(2)3)15-26(20)40-30(27)17-7-9-18(32)10-8-17)22-11-12-25-29(34-22)28-21(16-39-25)23-6-4-5-13-37(23)35-28/h4-15H,16H2,1-3H3,(H,33,38)
InChIKeyVSCOZROACOAZGJ-UHFFFAOYSA-N
MW533.56 g/mol
LogP5.93
Rot. Bonds4

About 6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide

6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide (PubChem CID 89435027) has the molecular formula C31H24FN5O3 and a molecular weight of 533.56 g/mol. Its IUPAC name is 6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
PubChem CID89435027
Molecular FormulaC31H24FN5O3
Molecular Weight533.56 g/mol
Exact Mass533.19
IUPAC Name6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3ccc4c(n3)-c3nn5ccccc5c3CO4)cc12
InChIInChI=1S/C31H24FN5O3/c1-33-31(38)27-20-14-19(24(36(2)3)15-26(20)40-30(27)17-7-9-18(32)10-8-17)22-11-12-25-29(34-22)28-21(16-39-25)23-6-4-5-13-37(23)35-28/h4-15H,16H2,1-3H3,(H,33,38)
InChIKeyVSCOZROACOAZGJ-UHFFFAOYSA-N
XLogP5.93
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide (CID 89435027) is 6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3ccc4c(n3)-c3nn5ccccc5c3CO4)cc12.
What is the InChIKey of 6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The InChIKey is VSCOZROACOAZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O3/c1-33-31(38)27-20-14-19(24(36(2)3)15-26(20)40-30(27)17-7-9-18(32)10-8-17)22-11-12-25-29(34-22)28-21(16-39-25)23-6-4-5-13-37(23)35-28/h4-15H,16H2,1-3H3,(H,33,38).
What are the key properties of 6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide?
6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89435027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).