11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid

C18H17N2O7P — CID 69372660

IUPAC11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid
SMILESO=C(O)C1c2ccccc2C2CN1C(=O)N2OP(=O)(O)OCc1ccccc1
InChIInChI=1S/C18H17N2O7P/c21-17(22)16-14-9-5-4-8-13(14)15-10-19(16)18(23)20(15)27-28(24,25)26-11-12-6-2-1-3-7-12/h1-9,15-16H,10-11H2,(H,21,22)(H,24,25)
InChIKeyQVTUIBKCJPNZGU-UHFFFAOYSA-N
MW404.32 g/mol
LogP2.85
Rot. Bonds6

About 11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid

11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid (PubChem CID 69372660) has the molecular formula C18H17N2O7P and a molecular weight of 404.32 g/mol. Its IUPAC name is 11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid.

Molecular Properties

Compound Name11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid
PubChem CID69372660
Molecular FormulaC18H17N2O7P
Molecular Weight404.32 g/mol
Exact Mass404.08
IUPAC Name11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid
SMILESO=C(O)C1c2ccccc2C2CN1C(=O)N2OP(=O)(O)OCc1ccccc1
InChIInChI=1S/C18H17N2O7P/c21-17(22)16-14-9-5-4-8-13(14)15-10-19(16)18(23)20(15)27-28(24,25)26-11-12-6-2-1-3-7-12/h1-9,15-16H,10-11H2,(H,21,22)(H,24,25)
InChIKeyQVTUIBKCJPNZGU-UHFFFAOYSA-N
XLogP2.85
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,7S)-5-methyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 135376539
10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 69149591
(1S)-4-(2-methoxyethoxymethoxy)-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 68927732
(1S,8R)-10-oxo-11-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 87715162
(1S)-9-oxo-5-phenyl-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 68929511
(1R,7S)-5-(2,2-dihydroxyethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 135376318
10-oxo-11-sulfo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid
CID 69373668
4-ethenyl-9-oxo-10-phenylmethoxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69147604
(1R,7S)-N,N,5-trimethyl-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 135207310
(1R)-N-benzyl-10-oxo-11-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 69346539
dibenzyl hydrogen phosphate;silver
CID 85301331
9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69149495

Frequently Asked Questions

What is the IUPAC name of 11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid?
The IUPAC name of 11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid (CID 69372660) is 11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid.
What is the SMILES notation for 11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid?
The canonical SMILES for 11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid is O=C(O)C1c2ccccc2C2CN1C(=O)N2OP(=O)(O)OCc1ccccc1.
What is the InChIKey of 11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid?
The InChIKey is QVTUIBKCJPNZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2O7P/c21-17(22)16-14-9-5-4-8-13(14)15-10-19(16)18(23)20(15)27-28(24,25)26-11-12-6-2-1-3-7-12/h1-9,15-16H,10-11H2,(H,21,22)(H,24,25).
What are the key properties of 11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid?
11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid has a molecular weight of 404.32 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[hydroxy(phenylmethoxy)phosphoryl]oxy-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid is sourced from PubChem (CID 69372660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).