tert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

C22H26F3N5O3 — CID 10814009

IUPACtert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESC[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)CCN1
InChIInChI=1S/C22H26F3N5O3/c1-13-10-28(8-7-26-13)20(32)29-11-17-18(19(31)33-21(2,3)4)27-12-30(17)15-6-5-14(9-16(15)29)22(23,24)25/h5-6,9,12-13,26H,7-8,10-11H2,1-4H3/t13-/m0/s1
InChIKeyQYPFPYWPJZLAOL-ZDUSSCGKSA-N
MW465.48 g/mol
LogP3.58
Rot. Bonds1

About tert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

tert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (PubChem CID 10814009) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is tert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
PubChem CID10814009
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Nametert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESC[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)CCN1
InChIInChI=1S/C22H26F3N5O3/c1-13-10-28(8-7-26-13)20(32)29-11-17-18(19(31)33-21(2,3)4)27-12-30(17)15-6-5-14(9-16(15)29)22(23,24)25/h5-6,9,12-13,26H,7-8,10-11H2,1-4H3/t13-/m0/s1
InChIKeyQYPFPYWPJZLAOL-ZDUSSCGKSA-N
XLogP3.58
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The IUPAC name of tert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (CID 10814009) is tert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The canonical SMILES for tert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)CCN1.
What is the InChIKey of tert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The InChIKey is QYPFPYWPJZLAOL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-13-10-28(8-7-26-13)20(32)29-11-17-18(19(31)33-21(2,3)4)27-12-30(17)15-6-5-14(9-16(15)29)22(23,24)25/h5-6,9,12-13,26H,7-8,10-11H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
tert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate has a molecular weight of 465.48 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 10814009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).