(1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid

C23H20FN3O6S — CID 54663162

IUPAC(1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2S(=O)(=O)c1ccccc1F
InChIInChI=1S/C23H20FN3O6S/c24-16-5-1-2-6-19(16)34(32,33)27-18-11-26-17(21(27)20(23(30)31)15(18)12-28)8-7-14(22(26)29)13-4-3-9-25-10-13/h1-10,15,18,20-21,28H,11-12H2,(H,30,31)/t15-,18-,20+,21+/m1/s1
InChIKeyUMTYKCTUDUDMEZ-NXXWWENFSA-N
MW485.49 g/mol
LogP1.49
Rot. Bonds5

About (1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid

(1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid (PubChem CID 54663162) has the molecular formula C23H20FN3O6S and a molecular weight of 485.49 g/mol. Its IUPAC name is (1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
PubChem CID54663162
Molecular FormulaC23H20FN3O6S
Molecular Weight485.49 g/mol
Exact Mass485.11
IUPAC Name(1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2S(=O)(=O)c1ccccc1F
InChIInChI=1S/C23H20FN3O6S/c24-16-5-1-2-6-19(16)34(32,33)27-18-11-26-17(21(27)20(23(30)31)15(18)12-28)8-7-14(22(26)29)13-4-3-9-25-10-13/h1-10,15,18,20-21,28H,11-12H2,(H,30,31)/t15-,18-,20+,21+/m1/s1
InChIKeyUMTYKCTUDUDMEZ-NXXWWENFSA-N
XLogP1.49
TPSA129.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid with MolForge

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Related Compounds

(1S,9R,10R,11R)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
CID 54663163
(1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid;(1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
CID 54660968
(1R,9S,10S,11S)-N-cyclohexyl-12-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662115
(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663762
(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54660733
(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-12-(1,3-thiazol-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663214
methyl (1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664342
methyl (1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-5-phenyl-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664123
(1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-12-methyl-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54660869
(1S,9R,10R,11R)-12-acetyl-10-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663876
(1S,9R,10R,11R)-11-N-ethyl-10-(hydroxymethyl)-6-oxo-12-N-phenyl-5-pyrimidin-5-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54664062
(1S,9R,10R,11R)-N-benzyl-12-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663159

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid?
The IUPAC name of (1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid (CID 54663162) is (1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid.
What is the SMILES notation for (1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid?
The canonical SMILES for (1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid is O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]1N2S(=O)(=O)c1ccccc1F.
What is the InChIKey of (1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid?
The InChIKey is UMTYKCTUDUDMEZ-NXXWWENFSA-N. The full InChI is InChI=1S/C23H20FN3O6S/c24-16-5-1-2-6-19(16)34(32,33)27-18-11-26-17(21(27)20(23(30)31)15(18)12-28)8-7-14(22(26)29)13-4-3-9-25-10-13/h1-10,15,18,20-21,28H,11-12H2,(H,30,31)/t15-,18-,20+,21+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid?
(1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid has a molecular weight of 485.49 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-12-(2-fluorophenyl)sulfonyl-10-(hydroxymethyl)-6-oxo-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid is sourced from PubChem (CID 54663162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).