2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid

C24H30N2O4 — CID 110069659

IUPAC2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
SMILESCc1ccc(CN2CC(=O)NCCCCCOc3ccc(CC(=O)O)cc3C2)cc1
InChIInChI=1S/C24H30N2O4/c1-18-5-7-19(8-6-18)15-26-16-21-13-20(14-24(28)29)9-10-22(21)30-12-4-2-3-11-25-23(27)17-26/h5-10,13H,2-4,11-12,14-17H2,1H3,(H,25,27)(H,28,29)
InChIKeyZLSFSBFWIDRBMG-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.30
Rot. Bonds4

About 2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid

2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid (PubChem CID 110069659) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid.

Molecular Properties

Compound Name2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
PubChem CID110069659
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid
SMILESCc1ccc(CN2CC(=O)NCCCCCOc3ccc(CC(=O)O)cc3C2)cc1
InChIInChI=1S/C24H30N2O4/c1-18-5-7-19(8-6-18)15-26-16-21-13-20(14-24(28)29)9-10-22(21)30-12-4-2-3-11-25-23(27)17-26/h5-10,13H,2-4,11-12,14-17H2,1H3,(H,25,27)(H,28,29)
InChIKeyZLSFSBFWIDRBMG-UHFFFAOYSA-N
XLogP3.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?
The IUPAC name of 2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid (CID 110069659) is 2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid.
What is the SMILES notation for 2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?
The canonical SMILES for 2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid is Cc1ccc(CN2CC(=O)NCCCCCOc3ccc(CC(=O)O)cc3C2)cc1.
What is the InChIKey of 2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?
The InChIKey is ZLSFSBFWIDRBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-18-5-7-19(8-6-18)15-26-16-21-13-20(14-24(28)29)9-10-22(21)30-12-4-2-3-11-25-23(27)17-26/h5-10,13H,2-4,11-12,14-17H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid?
2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid has a molecular weight of 410.51 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[(4-methylphenyl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl]acetic acid is sourced from PubChem (CID 110069659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).