N-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

C38H30F5N8O+ — CID 123914075

IUPACN-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESFCCOc1cccc(Nc2ccc3c4ncccc4n(-[n+]4ccc5c(c4)c4ccc(N(CCF)c6ccc(F)c(F)c6)nc4n5CCF)c3n2)c1
InChIInChI=1S/C38H30F5N8O/c39-13-18-49(25-6-9-30(42)31(43)22-25)35-11-8-27-29-23-48(17-12-32(29)50(19-14-40)37(27)47-35)51-33-5-2-16-44-36(33)28-7-10-34(46-38(28)51)45-24-3-1-4-26(21-24)52-20-15-41/h1-12,16-17,21-23H,13-15,18-20H2,(H,45,46)/q+1
InChIKeyJNDXRXVUMUJXFK-UHFFFAOYSA-N
MW709.70 g/mol
LogP8.13
Rot. Bonds12

About N-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

N-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (PubChem CID 123914075) has the molecular formula C38H30F5N8O+ and a molecular weight of 709.70 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
PubChem CID123914075
Molecular FormulaC38H30F5N8O+
Molecular Weight709.70 g/mol
Exact Mass709.25
IUPAC NameN-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESFCCOc1cccc(Nc2ccc3c4ncccc4n(-[n+]4ccc5c(c4)c4ccc(N(CCF)c6ccc(F)c(F)c6)nc4n5CCF)c3n2)c1
InChIInChI=1S/C38H30F5N8O/c39-13-18-49(25-6-9-30(42)31(43)22-25)35-11-8-27-29-23-48(17-12-32(29)50(19-14-40)37(27)47-35)51-33-5-2-16-44-36(33)28-7-10-34(46-38(28)51)45-24-3-1-4-26(21-24)52-20-15-41/h1-12,16-17,21-23H,13-15,18-20H2,(H,45,46)/q+1
InChIKeyJNDXRXVUMUJXFK-UHFFFAOYSA-N
XLogP8.13
TPSA76.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.70
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The IUPAC name of N-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (CID 123914075) is N-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is FCCOc1cccc(Nc2ccc3c4ncccc4n(-[n+]4ccc5c(c4)c4ccc(N(CCF)c6ccc(F)c(F)c6)nc4n5CCF)c3n2)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The InChIKey is JNDXRXVUMUJXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F5N8O/c39-13-18-49(25-6-9-30(42)31(43)22-25)35-11-8-27-29-23-48(17-12-32(29)50(19-14-40)37(27)47-35)51-33-5-2-16-44-36(33)28-7-10-34(46-38(28)51)45-24-3-1-4-26(21-24)52-20-15-41/h1-12,16-17,21-23H,13-15,18-20H2,(H,45,46)/q+1.
What are the key properties of N-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
N-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine has a molecular weight of 709.70 g/mol, XLogP of 8.13, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[11-[3-(2-fluoroethoxy)anilino]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,8-bis(2-fluoroethyl)-8,10-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is sourced from PubChem (CID 123914075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).