6-amino-2-(4-fluorophenyl)-N-methyl-5-(14-methyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12-hexaen-4-yl)-1-benzofuran-3-carboxamide

C31H25FN4O3 — CID 89434968

IUPAC6-amino-2-(4-fluorophenyl)-N-methyl-5-(14-methyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12-hexaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N)c(-c3ccc4c(n3)-c3cc5c(n3CO4)C=CC(C)C5)cc12
InChIInChI=1S/C31H25FN4O3/c1-16-3-9-24-18(11-16)12-25-29-26(38-15-36(24)25)10-8-23(35-29)20-13-21-27(14-22(20)33)39-30(28(21)31(37)34-2)17-4-6-19(32)7-5-17/h3-10,12-14,16H,11,15,33H2,1-2H3,(H,34,37)
InChIKeySRQAKCMACMKJSP-UHFFFAOYSA-N
MW520.56 g/mol
LogP6.27
Rot. Bonds3

About 6-amino-2-(4-fluorophenyl)-N-methyl-5-(14-methyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12-hexaen-4-yl)-1-benzofuran-3-carboxamide

6-amino-2-(4-fluorophenyl)-N-methyl-5-(14-methyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12-hexaen-4-yl)-1-benzofuran-3-carboxamide (PubChem CID 89434968) has the molecular formula C31H25FN4O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is 6-amino-2-(4-fluorophenyl)-N-methyl-5-(14-methyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12-hexaen-4-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-amino-2-(4-fluorophenyl)-N-methyl-5-(14-methyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12-hexaen-4-yl)-1-benzofuran-3-carboxamide
PubChem CID89434968
Molecular FormulaC31H25FN4O3
Molecular Weight520.56 g/mol
Exact Mass520.19
IUPAC Name6-amino-2-(4-fluorophenyl)-N-methyl-5-(14-methyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12-hexaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N)c(-c3ccc4c(n3)-c3cc5c(n3CO4)C=CC(C)C5)cc12
InChIInChI=1S/C31H25FN4O3/c1-16-3-9-24-18(11-16)12-25-29-26(38-15-36(24)25)10-8-23(35-29)20-13-21-27(14-22(20)33)39-30(28(21)31(37)34-2)17-4-6-19(32)7-5-17/h3-10,12-14,16H,11,15,33H2,1-2H3,(H,34,37)
InChIKeySRQAKCMACMKJSP-UHFFFAOYSA-N
XLogP6.27
TPSA95.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-fluorophenyl)-N-methyl-5-(14-methyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12-hexaen-4-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 6-amino-2-(4-fluorophenyl)-N-methyl-5-(14-methyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12-hexaen-4-yl)-1-benzofuran-3-carboxamide (CID 89434968) is 6-amino-2-(4-fluorophenyl)-N-methyl-5-(14-methyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12-hexaen-4-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-amino-2-(4-fluorophenyl)-N-methyl-5-(14-methyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12-hexaen-4-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-amino-2-(4-fluorophenyl)-N-methyl-5-(14-methyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12-hexaen-4-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N)c(-c3ccc4c(n3)-c3cc5c(n3CO4)C=CC(C)C5)cc12.
What is the InChIKey of 6-amino-2-(4-fluorophenyl)-N-methyl-5-(14-methyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12-hexaen-4-yl)-1-benzofuran-3-carboxamide?
The InChIKey is SRQAKCMACMKJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O3/c1-16-3-9-24-18(11-16)12-25-29-26(38-15-36(24)25)10-8-23(35-29)20-13-21-27(14-22(20)33)39-30(28(21)31(37)34-2)17-4-6-19(32)7-5-17/h3-10,12-14,16H,11,15,33H2,1-2H3,(H,34,37).
What are the key properties of 6-amino-2-(4-fluorophenyl)-N-methyl-5-(14-methyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12-hexaen-4-yl)-1-benzofuran-3-carboxamide?
6-amino-2-(4-fluorophenyl)-N-methyl-5-(14-methyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12-hexaen-4-yl)-1-benzofuran-3-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 6.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-fluorophenyl)-N-methyl-5-(14-methyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12-hexaen-4-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89434968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).