N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine

C23H23FN6O — CID 59506429

IUPACN-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
SMILESCOc1ccc(CN2CCc3[nH]nc4nc(NCCc5ccc(F)cc5)nc2c34)cc1
InChIInChI=1S/C23H23FN6O/c1-31-18-8-4-16(5-9-18)14-30-13-11-19-20-21(29-28-19)26-23(27-22(20)30)25-12-10-15-2-6-17(24)7-3-15/h2-9H,10-14H2,1H3,(H2,25,26,27,28,29)
InChIKeyLWILJNWJGAGLEZ-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.72
Rot. Bonds7

About N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine

N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine (PubChem CID 59506429) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
PubChem CID59506429
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
SMILESCOc1ccc(CN2CCc3[nH]nc4nc(NCCc5ccc(F)cc5)nc2c34)cc1
InChIInChI=1S/C23H23FN6O/c1-31-18-8-4-16(5-9-18)14-30-13-11-19-20-21(29-28-19)26-23(27-22(20)30)25-12-10-15-2-6-17(24)7-3-15/h2-9H,10-14H2,1H3,(H2,25,26,27,28,29)
InChIKeyLWILJNWJGAGLEZ-UHFFFAOYSA-N
XLogP3.72
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine with MolForge

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraen-6-amine
CID 46932036
3-benzyl-N-[2-(3-methoxyphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
CID 59506489
N-[2-(2,3-diethylphenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-3-methyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
CID 70843309
4-N-[2-(4-fluorophenyl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874009
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-[(4-fluorophenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 23787587
3-benzyl-9-[(4-methoxyphenyl)methyl]-N-[(4-phenoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
CID 67545236
2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808282
4-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-amine
CID 12790440
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 53370738
ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid
CID 159502891
2-[2-(4-fluorophenyl)ethylamino]-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109330842
6-N-[2-(4-fluorophenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860201

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine (CID 59506429) is N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine is COc1ccc(CN2CCc3[nH]nc4nc(NCCc5ccc(F)cc5)nc2c34)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
The InChIKey is LWILJNWJGAGLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-31-18-8-4-16(5-9-18)14-30-13-11-19-20-21(29-28-19)26-23(27-22(20)30)25-12-10-15-2-6-17(24)7-3-15/h2-9H,10-14H2,1H3,(H2,25,26,27,28,29).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine has a molecular weight of 418.48 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine is sourced from PubChem (CID 59506429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).