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

C26H29F2N3O3 — CID 68619781

IUPAC(1R,2R)-1-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol
SMILESCOc1cnc2cccc([C@@H](O)[C@H](O)C3CCC(NCC=Cc4cc(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/t16?,19?,25-,26-/m1/s1
InChIKeyHJKIVIIBSBOZHN-ONQCARMESA-N
MW469.53 g/mol
LogP4.17
Rot. Bonds8

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

(1R,2R)-1-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol (PubChem CID 68619781) has the molecular formula C26H29F2N3O3 and a molecular weight of 469.53 g/mol. Its IUPAC name is (1R,2R)-1-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol.

Molecular Properties

Compound Name(1R,2R)-1-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol
PubChem CID68619781
Molecular FormulaC26H29F2N3O3
Molecular Weight469.53 g/mol
Exact Mass469.22
IUPAC Name(1R,2R)-1-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol
SMILESCOc1cnc2cccc([C@@H](O)[C@H](O)C3CCC(NCC=Cc4cc(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/t16?,19?,25-,26-/m1/s1
InChIKeyHJKIVIIBSBOZHN-ONQCARMESA-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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol?
The IUPAC name of (1R,2R)-1-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol (CID 68619781) is (1R,2R)-1-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol.
What is the SMILES notation for (1R,2R)-1-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol?
The canonical SMILES for (1R,2R)-1-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol is COc1cnc2cccc([C@@H](O)[C@H](O)C3CCC(NCC=Cc4cc(F)ccc4F)CC3)c2n1.
What is the InChIKey of (1R,2R)-1-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol?
The InChIKey is HJKIVIIBSBOZHN-ONQCARMESA-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/t16?,19?,25-,26-/m1/s1.
What are the key properties of (1R,2R)-1-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol?
(1R,2R)-1-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]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-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol is sourced from PubChem (CID 68619781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).