8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

C38H33FN10O — CID 123337100

IUPAC8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCOc1cc(Nc2ccc3c4cnccc4n(Cc4nccc5c4c4ccc(N6CCN(c7ccc(F)cc7)CC6)nc4n5C)c3n2)ccn1
InChIInChI=1S/C38H33FN10O/c1-46-32-13-16-41-30(36(32)28-8-10-34(45-37(28)46)48-19-17-47(18-20-48)26-5-3-24(39)4-6-26)23-49-31-12-14-40-22-29(31)27-7-9-33(44-38(27)49)43-25-11-15-42-35(21-25)50-2/h3-16,21-22H,17-20,23H2,1-2H3,(H,42,43,44)
InChIKeyWHFAUOUQLLUUKV-UHFFFAOYSA-N
MW664.75 g/mol
LogP6.68
Rot. Bonds7

About 8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (PubChem CID 123337100) has the molecular formula C38H33FN10O and a molecular weight of 664.75 g/mol. Its IUPAC name is 8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.

Molecular Properties

Compound Name8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
PubChem CID123337100
Molecular FormulaC38H33FN10O
Molecular Weight664.75 g/mol
Exact Mass664.28
IUPAC Name8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCOc1cc(Nc2ccc3c4cnccc4n(Cc4nccc5c4c4ccc(N6CCN(c7ccc(F)cc7)CC6)nc4n5C)c3n2)ccn1
InChIInChI=1S/C38H33FN10O/c1-46-32-13-16-41-30(36(32)28-8-10-34(45-37(28)46)48-19-17-47(18-20-48)26-5-3-24(39)4-6-26)23-49-31-12-14-40-22-29(31)27-7-9-33(44-38(27)49)43-25-11-15-42-35(21-25)50-2/h3-16,21-22H,17-20,23H2,1-2H3,(H,42,43,44)
InChIKeyWHFAUOUQLLUUKV-UHFFFAOYSA-N
XLogP6.68
TPSA102.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-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

2-(4-(2-(2-methoxypyridin-3-yl)-3H-imidazo[4,5-b]pyridin-6-yl)piperidin-1-yl)-N-methylethanamine
CID 45487354
2-[3-(4-Amino-6-methyl-1,3,5-triazin-2-yl)-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]propan-2-ol
CID 66788835
N-[5-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654466
8-[2-Methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one
CID 90654471
8-(2-Aminopyrimidin-4-yl)-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine
CID 9922607
6-[6-(6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-N-piperidin-4-ylpyridin-2-amine
CID 44449000
2-(4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine
CID 46861576
5-(4-Amino-6-methyl-1,3,5-triazin-2-YL)-N-(6-methoxypyridin-3-YL)-6'-methyl-3,3'-bipyridin-6-amine
CID 59548274
2-(4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,6-dimethylimidazo[4,5-c]pyridin-4-amine
CID 66678794
3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(5-fluoro-6-methoxy-3-pyridinyl)-6-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-amine
CID 66788911
3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(5-fluoro-6-methoxy-3-pyridinyl)-6-piperazin-1-ylimidazo[1,2-a]pyridin-2-amine
CID 66790335
7-Benzyl-4-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine
CID 70683188

Frequently Asked Questions

What is the IUPAC name of 8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-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 8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (CID 123337100) is 8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-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 8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-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 8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is COc1cc(Nc2ccc3c4cnccc4n(Cc4nccc5c4c4ccc(N6CCN(c7ccc(F)cc7)CC6)nc4n5C)c3n2)ccn1.
What is the InChIKey of 8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The InChIKey is WHFAUOUQLLUUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FN10O/c1-46-32-13-16-41-30(36(32)28-8-10-34(45-37(28)46)48-19-17-47(18-20-48)26-5-3-24(39)4-6-26)23-49-31-12-14-40-22-29(31)27-7-9-33(44-38(27)49)43-25-11-15-42-35(21-25)50-2/h3-16,21-22H,17-20,23H2,1-2H3,(H,42,43,44).
What are the key properties of 8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-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 664.75 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[11-[4-(4-fluorophenyl)piperazin-1-yl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-yl]methyl]-N-(2-methoxy-4-pyridinyl)-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 123337100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).