1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one

C19H22N2O4 — CID 59053957

IUPAC1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one
SMILESCCC(=O)C1C2C3COC3C3(c4ccccc4NOC)C(=O)N1CC23
InChIInChI=1S/C19H22N2O4/c1-3-14(22)16-15-10-9-25-17(10)19(12(15)8-21(16)18(19)23)11-6-4-5-7-13(11)20-24-2/h4-7,10,12,15-17,20H,3,8-9H2,1-2H3
InChIKeyNAURBKKZMHINOX-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.36
Rot. Bonds5

About 1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one

1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one (PubChem CID 59053957) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one.

Molecular Properties

Compound Name1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one
PubChem CID59053957
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one
SMILESCCC(=O)C1C2C3COC3C3(c4ccccc4NOC)C(=O)N1CC23
InChIInChI=1S/C19H22N2O4/c1-3-14(22)16-15-10-9-25-17(10)19(12(15)8-21(16)18(19)23)11-6-4-5-7-13(11)20-24-2/h4-7,10,12,15-17,20H,3,8-9H2,1-2H3
InChIKeyNAURBKKZMHINOX-UHFFFAOYSA-N
XLogP1.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one?
The IUPAC name of 1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one (CID 59053957) is 1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one.
What is the SMILES notation for 1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one?
The canonical SMILES for 1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one is CCC(=O)C1C2C3COC3C3(c4ccccc4NOC)C(=O)N1CC23.
What is the InChIKey of 1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one?
The InChIKey is NAURBKKZMHINOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-3-14(22)16-15-10-9-25-17(10)19(12(15)8-21(16)18(19)23)11-6-4-5-7-13(11)20-24-2/h4-7,10,12,15-17,20H,3,8-9H2,1-2H3.
What are the key properties of 1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one?
1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one has a molecular weight of 342.40 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one is sourced from PubChem (CID 59053957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).