(1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol

C24H28FN7O3 — CID 126614014

IUPAC(1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol
SMILESC=C1COc2ncc(CN[C@@H]3CC[C@@H](NCc4c(F)ccc5ncc(OC)nc45)[C@@H](O)C3)nc2N1
InChIInChI=1S/C24H28FN7O3/c1-13-12-35-24-23(30-13)31-15(9-29-24)8-26-14-3-5-18(20(33)7-14)27-10-16-17(25)4-6-19-22(16)32-21(34-2)11-28-19/h4,6,9,11,14,18,20,26-27,33H,1,3,5,7-8,10,12H2,2H3,(H,30,31)/t14-,18-,20+/m1/s1
InChIKeyGWZNLLRYHLTCJW-DJKXOVBDSA-N
MW481.53 g/mol
LogP2.05
Rot. Bonds7

About (1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol

(1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol (PubChem CID 126614014) has the molecular formula C24H28FN7O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is (1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol
PubChem CID126614014
Molecular FormulaC24H28FN7O3
Molecular Weight481.53 g/mol
Exact Mass481.22
IUPAC Name(1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol
SMILESC=C1COc2ncc(CN[C@@H]3CC[C@@H](NCc4c(F)ccc5ncc(OC)nc45)[C@@H](O)C3)nc2N1
InChIInChI=1S/C24H28FN7O3/c1-13-12-35-24-23(30-13)31-15(9-29-24)8-26-14-3-5-18(20(33)7-14)27-10-16-17(25)4-6-19-22(16)32-21(34-2)11-28-19/h4,6,9,11,14,18,20,26-27,33H,1,3,5,7-8,10,12H2,2H3,(H,30,31)/t14-,18-,20+/m1/s1
InChIKeyGWZNLLRYHLTCJW-DJKXOVBDSA-N
XLogP2.05
TPSA126.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol?
The IUPAC name of (1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol (CID 126614014) is (1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol.
What is the SMILES notation for (1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol?
The canonical SMILES for (1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol is C=C1COc2ncc(CN[C@@H]3CC[C@@H](NCc4c(F)ccc5ncc(OC)nc45)[C@@H](O)C3)nc2N1.
What is the InChIKey of (1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol?
The InChIKey is GWZNLLRYHLTCJW-DJKXOVBDSA-N. The full InChI is InChI=1S/C24H28FN7O3/c1-13-12-35-24-23(30-13)31-15(9-29-24)8-26-14-3-5-18(20(33)7-14)27-10-16-17(25)4-6-19-22(16)32-21(34-2)11-28-19/h4,6,9,11,14,18,20,26-27,33H,1,3,5,7-8,10,12H2,2H3,(H,30,31)/t14-,18-,20+/m1/s1.
What are the key properties of (1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol?
(1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol has a molecular weight of 481.53 g/mol, XLogP of 2.05, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-[(6-fluoro-3-methoxyquinoxalin-5-yl)methylamino]-5-[(3-methylidene-4H-pyrazino[2,3-b][1,4]oxazin-6-yl)methylamino]cyclohexan-1-ol is sourced from PubChem (CID 126614014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).