N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

C21H21FN4O2 — CID 118262609

IUPACN-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCn1c2ccncc2c2ccc(Nc3cccc(OCCOCCF)c3)nc21
InChIInChI=1S/C21H21FN4O2/c1-26-19-7-9-23-14-18(19)17-5-6-20(25-21(17)26)24-15-3-2-4-16(13-15)28-12-11-27-10-8-22/h2-7,9,13-14H,8,10-12H2,1H3,(H,24,25)
InChIKeyLKPXCDBDXXAWBS-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.23
Rot. Bonds8

About N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-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 118262609) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-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 NameN-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
PubChem CID118262609
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC NameN-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCn1c2ccncc2c2ccc(Nc3cccc(OCCOCCF)c3)nc21
InChIInChI=1S/C21H21FN4O2/c1-26-19-7-9-23-14-18(19)17-5-6-20(25-21(17)26)24-15-3-2-4-16(13-15)28-12-11-27-10-8-22/h2-7,9,13-14H,8,10-12H2,1H3,(H,24,25)
InChIKeyLKPXCDBDXXAWBS-UHFFFAOYSA-N
XLogP4.23
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-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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Related Compounds

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Pyrazolo[1,5-b]pyridazine deriv. 29
CID 6539371
7-Pyridin-2-YL-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo(2,3-D)pyrimidin-2-amine
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Meriolin 5
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CID 44176356
4-N-(3-methoxyphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328061
2,4-Disubstituted Pyrimidine 2f
CID 5329419
Pyrazolopyridazine 1
CID 6539361
Pyrazolo[1,5-b]pyridazine deriv. 43
CID 6539385
Pyrazolo[1,5-b]pyridazine deriv. 91
CID 6539433

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-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 N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (CID 118262609) is N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-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 N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-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 N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is Cn1c2ccncc2c2ccc(Nc3cccc(OCCOCCF)c3)nc21.
What is the InChIKey of N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-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 LKPXCDBDXXAWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-26-19-7-9-23-14-18(19)17-5-6-20(25-21(17)26)24-15-3-2-4-16(13-15)28-12-11-27-10-8-22/h2-7,9,13-14H,8,10-12H2,1H3,(H,24,25).
What are the key properties of N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-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 380.42 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-fluoroethoxy)ethoxy]phenyl]-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 118262609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).