(1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid

C16H16N4O4 — CID 69149559

IUPAC(1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
SMILESO=C(O)C1c2c(cnn2CCc2ccccc2)[C@H]2CN1C(=O)N2O
InChIInChI=1S/C16H16N4O4/c21-15(22)14-13-11(12-9-18(14)16(23)20(12)24)8-17-19(13)7-6-10-4-2-1-3-5-10/h1-5,8,12,14,24H,6-7,9H2,(H,21,22)/t12-,14?/m1/s1
InChIKeyWZYQLZUQBXVSHP-PUODRLBUSA-N
MW328.33 g/mol
LogP1.43
Rot. Bonds4

About (1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid

(1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid (PubChem CID 69149559) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is (1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid.

Molecular Properties

Compound Name(1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
PubChem CID69149559
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name(1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
SMILESO=C(O)C1c2c(cnn2CCc2ccccc2)[C@H]2CN1C(=O)N2O
InChIInChI=1S/C16H16N4O4/c21-15(22)14-13-11(12-9-18(14)16(23)20(12)24)8-17-19(13)7-6-10-4-2-1-3-5-10/h1-5,8,12,14,24H,6-7,9H2,(H,21,22)/t12-,14?/m1/s1
InChIKeyWZYQLZUQBXVSHP-PUODRLBUSA-N
XLogP1.43
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The IUPAC name of (1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid (CID 69149559) is (1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid.
What is the SMILES notation for (1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The canonical SMILES for (1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid is O=C(O)C1c2c(cnn2CCc2ccccc2)[C@H]2CN1C(=O)N2O.
What is the InChIKey of (1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The InChIKey is WZYQLZUQBXVSHP-PUODRLBUSA-N. The full InChI is InChI=1S/C16H16N4O4/c21-15(22)14-13-11(12-9-18(14)16(23)20(12)24)8-17-19(13)7-6-10-4-2-1-3-5-10/h1-5,8,12,14,24H,6-7,9H2,(H,21,22)/t12-,14?/m1/s1.
What are the key properties of (1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
(1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid has a molecular weight of 328.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-10-hydroxy-9-oxo-5-(2-phenylethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid is sourced from PubChem (CID 69149559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).