1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

C19H23NO5 — CID 166284847

IUPAC1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESCOc1ccc2c(c1)CCCC(NC(=O)C13CC(C(=O)O)(CO1)C3)C2
InChIInChI=1S/C19H23NO5/c1-24-15-6-5-13-7-14(4-2-3-12(13)8-15)20-16(21)19-9-18(10-19,11-25-19)17(22)23/h5-6,8,14H,2-4,7,9-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyOOLUVVJHTVCTAZ-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.69
Rot. Bonds4

About 1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (PubChem CID 166284847) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
PubChem CID166284847
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESCOc1ccc2c(c1)CCCC(NC(=O)C13CC(C(=O)O)(CO1)C3)C2
InChIInChI=1S/C19H23NO5/c1-24-15-6-5-13-7-14(4-2-3-12(13)8-15)20-16(21)19-9-18(10-19,11-25-19)17(22)23/h5-6,8,14H,2-4,7,9-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyOOLUVVJHTVCTAZ-UHFFFAOYSA-N
XLogP1.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The IUPAC name of 1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (CID 166284847) is 1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The canonical SMILES for 1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is COc1ccc2c(c1)CCCC(NC(=O)C13CC(C(=O)O)(CO1)C3)C2.
What is the InChIKey of 1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The InChIKey is OOLUVVJHTVCTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-24-15-6-5-13-7-14(4-2-3-12(13)8-15)20-16(21)19-9-18(10-19,11-25-19)17(22)23/h5-6,8,14H,2-4,7,9-11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is sourced from PubChem (CID 166284847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).