2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine

C31H26FN5O2 — CID 123833704

IUPAC2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine
SMILESCNCc1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3ccc4c(n3)-c3nn5ccccc5c3CO4)cc12
InChIInChI=1S/C31H26FN5O2/c1-33-16-22-20-14-21(26(36(2)3)15-28(20)39-31(22)18-7-9-19(32)10-8-18)24-11-12-27-30(34-24)29-23(17-38-27)25-6-4-5-13-37(25)35-29/h4-15,33H,16-17H2,1-3H3
InChIKeyPDRZIRVYKCLPOV-UHFFFAOYSA-N
MW519.58 g/mol
LogP6.29
Rot. Bonds5

About 2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine

2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine (PubChem CID 123833704) has the molecular formula C31H26FN5O2 and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine
PubChem CID123833704
Molecular FormulaC31H26FN5O2
Molecular Weight519.58 g/mol
Exact Mass519.21
IUPAC Name2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine
SMILESCNCc1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3ccc4c(n3)-c3nn5ccccc5c3CO4)cc12
InChIInChI=1S/C31H26FN5O2/c1-33-16-22-20-14-21(26(36(2)3)15-28(20)39-31(22)18-7-9-19(32)10-8-18)24-11-12-27-30(34-24)29-23(17-38-27)25-6-4-5-13-37(25)35-29/h4-15,33H,16-17H2,1-3H3
InChIKeyPDRZIRVYKCLPOV-UHFFFAOYSA-N
XLogP6.29
TPSA67.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine with MolForge

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Related Compounds

6-(4-Piperazin-1-ylphenyl)-3-quinolin-4-ylfuro[3,2-b]pyridine
CID 164946801
(S)-1-(5-fluoro-1H-indol-3-yl)-3-(6-(furan-3-yl)-5-(3-methyl-1H-indazol-5-yl)pyridin-3-yloxy)propan-2-amine
CID 46190875
(S)-1-(6-fluoro-1H-indol-3-yl)-3-(6-(furan-3-yl)-5-(3-methyl-1H-indazol-5-yl)pyridin-3-yloxy)propan-2-amine
CID 46226075
(S)-1-(7-fluoro-1H-indol-3-yl)-3-(6-(furan-3-yl)-5-(3-methyl-1H-indazol-5-yl)pyridin-3-yloxy)propan-2-amine
CID 46226076
2-[[7-(1-Methylindazol-6-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide
CID 71241914
5-(15-fluoro-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543650
N-[[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]methyl]-[1]benzofuro[3,2-b]quinolin-11-amine
CID 137632564
N-[[1-[3-(dimethylamino)propyl]triazol-4-yl]methyl]-[1]benzofuro[3,2-b]quinolin-11-amine
CID 137642259
N-[[1-(3-piperidin-1-ylpropyl)triazol-4-yl]methyl]-[1]benzofuro[3,2-b]quinolin-11-amine
CID 137647438
N-[[1-(3-aminopropyl)triazol-4-yl]methyl]-[1]benzofuro[3,2-b]quinolin-11-amine
CID 137650595
N-[[1-(2-aminoethyl)triazol-4-yl]methyl]-[1]benzofuro[3,2-b]quinolin-11-amine
CID 137655340
N-[[1-[2-(4-methylpiperazin-1-yl)ethyl]triazol-4-yl]methyl]-[1]benzofuro[3,2-b]quinolin-11-amine
CID 137658203

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine?
The IUPAC name of 2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine (CID 123833704) is 2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine is CNCc1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3ccc4c(n3)-c3nn5ccccc5c3CO4)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine?
The InChIKey is PDRZIRVYKCLPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O2/c1-33-16-22-20-14-21(26(36(2)3)15-28(20)39-31(22)18-7-9-19(32)10-8-18)24-11-12-27-30(34-24)29-23(17-38-27)25-6-4-5-13-37(25)35-29/h4-15,33H,16-17H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine?
2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine has a molecular weight of 519.58 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N,N-dimethyl-3-(methylaminomethyl)-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-6-amine is sourced from PubChem (CID 123833704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).