(4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C14H19N3O2 — CID 110135641

IUPAC(4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCc1cccnc1CN1CC[C@H]2OCC(=O)N[C@H]2C1
InChIInChI=1S/C14H19N3O2/c1-10-3-2-5-15-11(10)7-17-6-4-13-12(8-17)16-14(18)9-19-13/h2-3,5,12-13H,4,6-9H2,1H3,(H,16,18)/t12-,13+/m0/s1
InChIKeyVSFPKCDMKLRBOM-QWHCGFSZSA-N
MW261.32 g/mol
LogP0.48
Rot. Bonds2

About (4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 110135641) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is (4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID110135641
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name(4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCc1cccnc1CN1CC[C@H]2OCC(=O)N[C@H]2C1
InChIInChI=1S/C14H19N3O2/c1-10-3-2-5-15-11(10)7-17-6-4-13-12(8-17)16-14(18)9-19-13/h2-3,5,12-13H,4,6-9H2,1H3,(H,16,18)/t12-,13+/m0/s1
InChIKeyVSFPKCDMKLRBOM-QWHCGFSZSA-N
XLogP0.48
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 110135641) is (4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is Cc1cccnc1CN1CC[C@H]2OCC(=O)N[C@H]2C1.
What is the InChIKey of (4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is VSFPKCDMKLRBOM-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10-3-2-5-15-11(10)7-17-6-4-13-12(8-17)16-14(18)9-19-13/h2-3,5,12-13H,4,6-9H2,1H3,(H,16,18)/t12-,13+/m0/s1.
What are the key properties of (4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 110135641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).