11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid

C23H28N2O4 — CID 110069582

IUPAC11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
SMILESCc1ccccc1CN1CC(=O)NCCCCCOc2cc(C(=O)O)ccc2C1
InChIInChI=1S/C23H28N2O4/c1-17-7-3-4-8-19(17)14-25-15-20-10-9-18(23(27)28)13-21(20)29-12-6-2-5-11-24-22(26)16-25/h3-4,7-10,13H,2,5-6,11-12,14-16H2,1H3,(H,24,26)(H,27,28)
InChIKeyNAUXMSUJOSFOOK-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.37
Rot. Bonds3

About 11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid

11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid (PubChem CID 110069582) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid.

Molecular Properties

Compound Name11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
PubChem CID110069582
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
SMILESCc1ccccc1CN1CC(=O)NCCCCCOc2cc(C(=O)O)ccc2C1
InChIInChI=1S/C23H28N2O4/c1-17-7-3-4-8-19(17)14-25-15-20-10-9-18(23(27)28)13-21(20)29-12-6-2-5-11-24-22(26)16-25/h3-4,7-10,13H,2,5-6,11-12,14-16H2,1H3,(H,24,26)(H,27,28)
InChIKeyNAUXMSUJOSFOOK-UHFFFAOYSA-N
XLogP3.37
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid?
The IUPAC name of 11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid (CID 110069582) is 11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid.
What is the SMILES notation for 11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid?
The canonical SMILES for 11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid is Cc1ccccc1CN1CC(=O)NCCCCCOc2cc(C(=O)O)ccc2C1.
What is the InChIKey of 11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid?
The InChIKey is NAUXMSUJOSFOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-17-7-3-4-8-19(17)14-25-15-20-10-9-18(23(27)28)13-21(20)29-12-6-2-5-11-24-22(26)16-25/h3-4,7-10,13H,2,5-6,11-12,14-16H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid?
11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid has a molecular weight of 396.49 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid is sourced from PubChem (CID 110069582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).