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

C22H23FN6O — CID 67544800

IUPACN-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
SMILESCOc1ccc(CN2CCC3NNc4nc(NCc5cccc(F)c5)nc2c43)cc1
InChIInChI=1S/C22H23FN6O/c1-30-17-7-5-14(6-8-17)13-29-10-9-18-19-20(28-27-18)25-22(26-21(19)29)24-12-15-3-2-4-16(23)11-15/h2-8,11,18,27H,9-10,12-13H2,1H3,(H2,24,25,26,28)
InChIKeyYFPOBCWRAYFQBX-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.62
Rot. Bonds6

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

N-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine (PubChem CID 67544800) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
PubChem CID67544800
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC NameN-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
SMILESCOc1ccc(CN2CCC3NNc4nc(NCc5cccc(F)c5)nc2c43)cc1
InChIInChI=1S/C22H23FN6O/c1-30-17-7-5-14(6-8-17)13-29-10-9-18-19-20(28-27-18)25-22(26-21(19)29)24-12-15-3-2-4-16(23)11-15/h2-8,11,18,27H,9-10,12-13H2,1H3,(H2,24,25,26,28)
InChIKeyYFPOBCWRAYFQBX-UHFFFAOYSA-N
XLogP3.62
TPSA74.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

9-benzyl-N-[(3-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
CID 67544403
9-benzyl-N-(3-morpholin-4-ylpropyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
CID 67545406
N-[(3-fluorophenyl)methyl]-5-methoxypyridin-2-amine
CID 103802193
2-[benzyl-(9-benzyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl)amino]ethanol
CID 67542890
1-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 20895836
2-N-[(3-fluorophenyl)methyl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80772014
4-[(2S)-1-[(3-fluorophenyl)methyl]piperidin-2-yl]-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-5-carboxamide
CID 92640580
N-[(3-fluorophenyl)methyl]-4-[(4-methylpiperidin-1-yl)methyl]aniline
CID 83960926
[2-[(3-fluorophenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methanol
CID 7622044
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
9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 67544169
3-benzyl-9-[(4-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7-tetraen-6-amine
CID 59506452

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine (CID 67544800) is N-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine is COc1ccc(CN2CCC3NNc4nc(NCc5cccc(F)c5)nc2c43)cc1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine?
The InChIKey is YFPOBCWRAYFQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-30-17-7-5-14(6-8-17)13-29-10-9-18-19-20(28-27-18)25-22(26-21(19)29)24-12-15-3-2-4-16(23)11-15/h2-8,11,18,27H,9-10,12-13H2,1H3,(H2,24,25,26,28).
What are the key properties of N-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine?
N-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine has a molecular weight of 406.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine is sourced from PubChem (CID 67544800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).