(1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C16H20N4O3 — CID 135117329

IUPAC(1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(Cc1ccc(-c3ccn[nH]3)o1)C2
InChIInChI=1S/C16H20N4O3/c1-19-12-7-20(6-11(16(19)21)9-22-10-12)8-13-2-3-15(23-13)14-4-5-17-18-14/h2-5,11-12H,6-10H2,1H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyIAAUXZAUXDSTQR-NEPJUHHUSA-N
MW316.36 g/mol
LogP0.96
Rot. Bonds3

About (1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135117329) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135117329
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(Cc1ccc(-c3ccn[nH]3)o1)C2
InChIInChI=1S/C16H20N4O3/c1-19-12-7-20(6-11(16(19)21)9-22-10-12)8-13-2-3-15(23-13)14-4-5-17-18-14/h2-5,11-12H,6-10H2,1H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyIAAUXZAUXDSTQR-NEPJUHHUSA-N
XLogP0.96
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135117329) is (1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CN1C(=O)[C@H]2COC[C@@H]1CN(Cc1ccc(-c3ccn[nH]3)o1)C2.
What is the InChIKey of (1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is IAAUXZAUXDSTQR-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-19-12-7-20(6-11(16(19)21)9-22-10-12)8-13-2-3-15(23-13)14-4-5-17-18-14/h2-5,11-12H,6-10H2,1H3,(H,17,18)/t11-,12+/m1/s1.
What are the key properties of (1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 316.36 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-methyl-7-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135117329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).