(1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol

C26H29F2N3O3 — CID 23654237

IUPAC(1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol
SMILESCOc1cnc2cccc([C@@H](O)[C@H](O)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1
InChIInChI=1S/C26H29F2N3O3/c1-34-23-15-30-22-6-2-5-20(24(22)31-23)26(33)25(32)16-7-10-19(11-8-16)29-13-3-4-17-14-18(27)9-12-21(17)28/h2-6,9,12,14-16,19,25-26,29,32-33H,7-8,10-11,13H2,1H3/b4-3+/t16?,19?,25-,26-/m1/s1
InChIKeyHJKIVIIBSBOZHN-ZENVDIBZSA-N
MW469.53 g/mol
LogP4.17
Rot. Bonds8

About (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol

(1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol (PubChem CID 23654237) has the molecular formula C26H29F2N3O3 and a molecular weight of 469.53 g/mol. Its IUPAC name is (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol.

Molecular Properties

Compound Name(1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol
PubChem CID23654237
Molecular FormulaC26H29F2N3O3
Molecular Weight469.53 g/mol
Exact Mass469.22
IUPAC Name(1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol
SMILESCOc1cnc2cccc([C@@H](O)[C@H](O)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1
InChIInChI=1S/C26H29F2N3O3/c1-34-23-15-30-22-6-2-5-20(24(22)31-23)26(33)25(32)16-7-10-19(11-8-16)29-13-3-4-17-14-18(27)9-12-21(17)28/h2-6,9,12,14-16,19,25-26,29,32-33H,7-8,10-11,13H2,1H3/b4-3+/t16?,19?,25-,26-/m1/s1
InChIKeyHJKIVIIBSBOZHN-ZENVDIBZSA-N
XLogP4.17
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol with MolForge

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Related Compounds

(1S,2R)-1-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(6-fluoro-3-methoxyquinoxalin-5-yl)ethane-1,2-diol
CID 73333853
(1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol
CID 23654326
(1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol
CID 23654414
(1R,2R)-1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-[4-[[(E)-3-(3-fluorophenyl)prop-2-enyl]amino]cyclohexyl]ethane-1,2-diol
CID 23654415
(1S,2S)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
CID 24999181
(1R,2R)-2-amino-2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
CID 24999182
3-(3-Fluoro-4-methylphenyl)-5-[2-[[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]amino]ethyl]-1,3-oxazolidin-2-one
CID 25116478
(1S)-1-[(2S,5R)-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-(6-fluoro-3-methoxyquinoxalin-5-yl)ethanol
CID 46235397
tert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate
CID 58227821
(3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
CID 59842484
(5R)-3-(3-fluoro-4-methylphenyl)-5-[2-[[(2R)-2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]amino]ethyl]-1,3-oxazolidin-2-one
CID 66736203
(5R)-3-(3-fluoro-4-methylphenyl)-5-[2-[[(2S)-2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]amino]ethyl]-1,3-oxazolidin-2-one
CID 66736204

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol?
The IUPAC name of (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol (CID 23654237) is (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol.
What is the SMILES notation for (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol?
The canonical SMILES for (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol is COc1cnc2cccc([C@@H](O)[C@H](O)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1.
What is the InChIKey of (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol?
The InChIKey is HJKIVIIBSBOZHN-ZENVDIBZSA-N. The full InChI is InChI=1S/C26H29F2N3O3/c1-34-23-15-30-22-6-2-5-20(24(22)31-23)26(33)25(32)16-7-10-19(11-8-16)29-13-3-4-17-14-18(27)9-12-21(17)28/h2-6,9,12,14-16,19,25-26,29,32-33H,7-8,10-11,13H2,1H3/b4-3+/t16?,19?,25-,26-/m1/s1.
What are the key properties of (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol?
(1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol has a molecular weight of 469.53 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol is sourced from PubChem (CID 23654237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).