1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine

C29H37FN8 — CID 170547724

IUPAC1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine
SMILESCC1CN(c2nnc3cnc4ccc(-c5ccc(N6CCC(N(C)C)CC6)c(F)c5)cc4n23)C[C@H](C)N1C
InChIInChI=1S/C29H37FN8/c1-19-17-37(18-20(2)35(19)5)29-33-32-28-16-31-25-8-6-22(15-27(25)38(28)29)21-7-9-26(24(30)14-21)36-12-10-23(11-13-36)34(3)4/h6-9,14-16,19-20,23H,10-13,17-18H2,1-5H3/t19-,20?/m0/s1
InChIKeyOAFPMNDVMWRTOA-XJDOXCRVSA-N
MW516.67 g/mol
LogP4.14
Rot. Bonds4

About 1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine

1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 170547724) has the molecular formula C29H37FN8 and a molecular weight of 516.67 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine
PubChem CID170547724
Molecular FormulaC29H37FN8
Molecular Weight516.67 g/mol
Exact Mass516.31
IUPAC Name1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine
SMILESCC1CN(c2nnc3cnc4ccc(-c5ccc(N6CCC(N(C)C)CC6)c(F)c5)cc4n23)C[C@H](C)N1C
InChIInChI=1S/C29H37FN8/c1-19-17-37(18-20(2)35(19)5)29-33-32-28-16-31-25-8-6-22(15-27(25)38(28)29)21-7-9-26(24(30)14-21)36-12-10-23(11-13-36)34(3)4/h6-9,14-16,19-20,23H,10-13,17-18H2,1-5H3/t19-,20?/m0/s1
InChIKeyOAFPMNDVMWRTOA-XJDOXCRVSA-N
XLogP4.14
TPSA56.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine (CID 170547724) is 1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine is CC1CN(c2nnc3cnc4ccc(-c5ccc(N6CCC(N(C)C)CC6)c(F)c5)cc4n23)C[C@H](C)N1C.
What is the InChIKey of 1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is OAFPMNDVMWRTOA-XJDOXCRVSA-N. The full InChI is InChI=1S/C29H37FN8/c1-19-17-37(18-20(2)35(19)5)29-33-32-28-16-31-25-8-6-22(15-27(25)38(28)29)21-7-9-26(24(30)14-21)36-12-10-23(11-13-36)34(3)4/h6-9,14-16,19-20,23H,10-13,17-18H2,1-5H3/t19-,20?/m0/s1.
What are the key properties of 1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine?
1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 516.67 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[1-[(3S)-3,4,5-trimethylpiperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]phenyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 170547724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).