3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

C38H30F3N9O — CID 144891353

IUPAC3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCn1c2ccnc(Cn3c4ccncc4c4ccc(Nc5ccc(F)c(F)c5)nc43)c2c2ccc(Nc3ccc(F)c(N4CCOCC4)c3)nc21
InChIInChI=1S/C38H30F3N9O/c1-48-32-11-13-43-30(36(32)25-5-9-34(46-37(25)48)45-23-3-7-28(40)33(19-23)49-14-16-51-17-15-49)21-50-31-10-12-42-20-26(31)24-4-8-35(47-38(24)50)44-22-2-6-27(39)29(41)18-22/h2-13,18-20H,14-17,21H2,1H3,(H,44,47)(H,45,46)
InChIKeyCWMFVBLXDDUUQX-UHFFFAOYSA-N
MW685.71 g/mol
LogP7.81
Rot. Bonds7

About 3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (PubChem CID 144891353) has the molecular formula C38H30F3N9O and a molecular weight of 685.71 g/mol. Its IUPAC name is 3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.

Molecular Properties

Compound Name3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
PubChem CID144891353
Molecular FormulaC38H30F3N9O
Molecular Weight685.71 g/mol
Exact Mass685.25
IUPAC Name3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCn1c2ccnc(Cn3c4ccncc4c4ccc(Nc5ccc(F)c(F)c5)nc43)c2c2ccc(Nc3ccc(F)c(N4CCOCC4)c3)nc21
InChIInChI=1S/C38H30F3N9O/c1-48-32-11-13-43-30(36(32)25-5-9-34(46-37(25)48)45-23-3-7-28(40)33(19-23)49-14-16-51-17-15-49)21-50-31-10-12-42-20-26(31)24-4-8-35(47-38(24)50)44-22-2-6-27(39)29(41)18-22/h2-13,18-20H,14-17,21H2,1H3,(H,44,47)(H,45,46)
InChIKeyCWMFVBLXDDUUQX-UHFFFAOYSA-N
XLogP7.81
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.71
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The IUPAC name of 3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (CID 144891353) is 3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.
What is the SMILES notation for 3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The canonical SMILES for 3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is Cn1c2ccnc(Cn3c4ccncc4c4ccc(Nc5ccc(F)c(F)c5)nc43)c2c2ccc(Nc3ccc(F)c(N4CCOCC4)c3)nc21.
What is the InChIKey of 3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The InChIKey is CWMFVBLXDDUUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F3N9O/c1-48-32-11-13-43-30(36(32)25-5-9-34(46-37(25)48)45-23-3-7-28(40)33(19-23)49-14-16-51-17-15-49)21-50-31-10-12-42-20-26(31)24-4-8-35(47-38(24)50)44-22-2-6-27(39)29(41)18-22/h2-13,18-20H,14-17,21H2,1H3,(H,44,47)(H,45,46).
What are the key properties of 3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine has a molecular weight of 685.71 g/mol, XLogP of 7.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[11-(3,4-difluoroanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-N-(4-fluoro-3-morpholin-4-ylphenyl)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is sourced from PubChem (CID 144891353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).