[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone

C18H20N4O3 — CID 139351295

IUPAC[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cnc2c(c1)O[C@H](CO)CN2)N1CCC(c2ccncc2)C1
InChIInChI=1S/C18H20N4O3/c23-11-15-9-21-17-16(25-15)7-14(8-20-17)18(24)22-6-3-13(10-22)12-1-4-19-5-2-12/h1-2,4-5,7-8,13,15,23H,3,6,9-11H2,(H,20,21)/t13?,15-/m0/s1
InChIKeyVIDNVESUWLHLJX-WUJWULDRSA-N
MW340.38 g/mol
LogP1.27
Rot. Bonds3

About [(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone

[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone (PubChem CID 139351295) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone
PubChem CID139351295
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1cnc2c(c1)O[C@H](CO)CN2)N1CCC(c2ccncc2)C1
InChIInChI=1S/C18H20N4O3/c23-11-15-9-21-17-16(25-15)7-14(8-20-17)18(24)22-6-3-13(10-22)12-1-4-19-5-2-12/h1-2,4-5,7-8,13,15,23H,3,6,9-11H2,(H,20,21)/t13?,15-/m0/s1
InChIKeyVIDNVESUWLHLJX-WUJWULDRSA-N
XLogP1.27
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone (CID 139351295) is [(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone is O=C(c1cnc2c(c1)O[C@H](CO)CN2)N1CCC(c2ccncc2)C1.
What is the InChIKey of [(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone?
The InChIKey is VIDNVESUWLHLJX-WUJWULDRSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-11-15-9-21-17-16(25-15)7-14(8-20-17)18(24)22-6-3-13(10-22)12-1-4-19-5-2-12/h1-2,4-5,7-8,13,15,23H,3,6,9-11H2,(H,20,21)/t13?,15-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone?
[(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone has a molecular weight of 340.38 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 139351295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).