(1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide

C16H21N3O4 — CID 155916201

IUPAC(1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2
InChIInChI=1S/C16H21N3O4/c1-10-3-4-14(22-2)13(5-10)18-16(21)19-6-11-8-23-9-12(7-19)17-15(11)20/h3-5,11-12H,6-9H2,1-2H3,(H,17,20)(H,18,21)/t11-,12+/m1/s1
InChIKeyRDEGTGKJZCAIAE-NEPJUHHUSA-N
MW319.36 g/mol
LogP0.98
Rot. Bonds2

About (1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide

(1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide (PubChem CID 155916201) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide
PubChem CID155916201
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2
InChIInChI=1S/C16H21N3O4/c1-10-3-4-14(22-2)13(5-10)18-16(21)19-6-11-8-23-9-12(7-19)17-15(11)20/h3-5,11-12H,6-9H2,1-2H3,(H,17,20)(H,18,21)/t11-,12+/m1/s1
InChIKeyRDEGTGKJZCAIAE-NEPJUHHUSA-N
XLogP0.98
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide?
The IUPAC name of (1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide (CID 155916201) is (1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide.
What is the SMILES notation for (1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide?
The canonical SMILES for (1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide is COc1ccc(C)cc1NC(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2.
What is the InChIKey of (1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide?
The InChIKey is RDEGTGKJZCAIAE-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-10-3-4-14(22-2)13(5-10)18-16(21)19-6-11-8-23-9-12(7-19)17-15(11)20/h3-5,11-12H,6-9H2,1-2H3,(H,17,20)(H,18,21)/t11-,12+/m1/s1.
What are the key properties of (1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide?
(1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-(2-methoxy-5-methylphenyl)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide is sourced from PubChem (CID 155916201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).