(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

C24H27FN4O5 — CID 46235397

IUPAC(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
SMILESCOc1cnc2ccc(F)c(C[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIInChI=1S/C24H27FN4O5/c1-31-23-12-28-18-4-3-17(25)16(24(18)29-23)9-19(30)20-5-2-14(13-34-20)26-10-15-8-21-22(11-27-15)33-7-6-32-21/h3-4,8,11-12,14,19-20,26,30H,2,5-7,9-10,13H2,1H3/t14-,19+,20+/m1/s1
InChIKeyIPEKSQRMKCGCMJ-UAOJZALGSA-N
MW470.50 g/mol
LogP2.18
Rot. Bonds7

About (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

(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 (PubChem CID 46235397) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46235397
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name(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
SMILESCOc1cnc2ccc(F)c(C[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIInChI=1S/C24H27FN4O5/c1-31-23-12-28-18-4-3-17(25)16(24(18)29-23)9-19(30)20-5-2-14(13-34-20)26-10-15-8-21-22(11-27-15)33-7-6-32-21/h3-4,8,11-12,14,19-20,26,30H,2,5-7,9-10,13H2,1H3/t14-,19+,20+/m1/s1
InChIKeyIPEKSQRMKCGCMJ-UAOJZALGSA-N
XLogP2.18
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cnc2ccc(F)c(C[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1.
What is the InChIKey of (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?
The InChIKey is IPEKSQRMKCGCMJ-UAOJZALGSA-N. The full InChI is InChI=1S/C24H27FN4O5/c1-31-23-12-28-18-4-3-17(25)16(24(18)29-23)9-19(30)20-5-2-14(13-34-20)26-10-15-8-21-22(11-27-15)33-7-6-32-21/h3-4,8,11-12,14,19-20,26,30H,2,5-7,9-10,13H2,1H3/t14-,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.50 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46235397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).