4-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide

C22H18F3N5O2 — CID 171783407

IUPAC4-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide
SMILESCN(C(=O)c1ccc2nc(N)c3cncn3c2c1)[C@@H]1COCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H18F3N5O2/c1-29(19-10-32-9-13-6-14(22(23,24)25)3-4-15(13)19)21(31)12-2-5-16-17(7-12)30-11-27-8-18(30)20(26)28-16/h2-8,11,19H,9-10H2,1H3,(H2,26,28)/t19-/m1/s1
InChIKeyASHXCMPXTWQFOV-LJQANCHMSA-N
MW441.41 g/mol
LogP3.83
Rot. Bonds2

About 4-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide

4-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide (PubChem CID 171783407) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 4-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide
PubChem CID171783407
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name4-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide
SMILESCN(C(=O)c1ccc2nc(N)c3cncn3c2c1)[C@@H]1COCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H18F3N5O2/c1-29(19-10-32-9-13-6-14(22(23,24)25)3-4-15(13)19)21(31)12-2-5-16-17(7-12)30-11-27-8-18(30)20(26)28-16/h2-8,11,19H,9-10H2,1H3,(H2,26,28)/t19-/m1/s1
InChIKeyASHXCMPXTWQFOV-LJQANCHMSA-N
XLogP3.83
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide?
The IUPAC name of 4-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide (CID 171783407) is 4-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide.
What is the SMILES notation for 4-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide?
The canonical SMILES for 4-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide is CN(C(=O)c1ccc2nc(N)c3cncn3c2c1)[C@@H]1COCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide?
The InChIKey is ASHXCMPXTWQFOV-LJQANCHMSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-29(19-10-32-9-13-6-14(22(23,24)25)3-4-15(13)19)21(31)12-2-5-16-17(7-12)30-11-27-8-18(30)20(26)28-16/h2-8,11,19H,9-10H2,1H3,(H2,26,28)/t19-/m1/s1.
What are the key properties of 4-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide?
4-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide has a molecular weight of 441.41 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]imidazo[1,5-a]quinoxaline-8-carboxamide is sourced from PubChem (CID 171783407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).