formic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C16H23N3O5 — CID 163337963

IUPACformic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(Cc1cccn(C)c1=O)C2.O=CO
InChIInChI=1S/C15H21N3O3.CH2O2/c1-16-5-3-4-11(14(16)19)6-18-7-12-9-21-10-13(8-18)17(2)15(12)20;2-1-3/h3-5,12-13H,6-10H2,1-2H3;1H,(H,2,3)/t12-,13+;/m1./s1
InChIKeyOBSYYVBVEKAMSR-KZCZEQIWSA-N
MW337.38 g/mol
LogP-0.62
Rot. Bonds2

About formic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

formic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 163337963) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is formic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Nameformic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID163337963
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Nameformic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(Cc1cccn(C)c1=O)C2.O=CO
InChIInChI=1S/C15H21N3O3.CH2O2/c1-16-5-3-4-11(14(16)19)6-18-7-12-9-21-10-13(8-18)17(2)15(12)20;2-1-3/h3-5,12-13H,6-10H2,1-2H3;1H,(H,2,3)/t12-,13+;/m1./s1
InChIKeyOBSYYVBVEKAMSR-KZCZEQIWSA-N
XLogP-0.62
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of formic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 163337963) is formic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for formic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for formic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CN1C(=O)[C@H]2COC[C@@H]1CN(Cc1cccn(C)c1=O)C2.O=CO.
What is the InChIKey of formic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is OBSYYVBVEKAMSR-KZCZEQIWSA-N. The full InChI is InChI=1S/C15H21N3O3.CH2O2/c1-16-5-3-4-11(14(16)19)6-18-7-12-9-21-10-13(8-18)17(2)15(12)20;2-1-3/h3-5,12-13H,6-10H2,1-2H3;1H,(H,2,3)/t12-,13+;/m1./s1.
What are the key properties of formic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
formic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 337.38 g/mol, XLogP of -0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1S,5R)-9-methyl-7-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 163337963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).