(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

C42H42F2N4O12S2 — CID 54660968

IUPAC(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
SMILESC/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)O)[C@H]2N1S(=O)(=O)c1ccccc1F.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)O)[C@H]2N1S(=O)(=O)c1ccccc1F
InChIInChI=1S/2C21H21FN2O6S/c2*1-2-5-12-8-9-15-19-18(21(27)28)13(11-25)16(10-23(15)20(12)26)24(19)31(29,30)17-7-4-3-6-14(17)22/h2*2-9,13,16,18-19,25H,10-11H2,1H3,(H,27,28)/b5-2+;5-2-/t2*13-,16-,18+,19+/m11/s1
InChIKeyFZXWICNJJBUHOD-FWVUMGCLSA-N
MW896.94 g/mol
LogP2.92
Rot. Bonds10

About (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

(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 (PubChem CID 54660968) has the molecular formula C42H42F2N4O12S2 and a molecular weight of 896.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54660968
Molecular FormulaC42H42F2N4O12S2
Molecular Weight896.94 g/mol
Exact Mass896.22
IUPAC Name(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
SMILESC/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)O)[C@H]2N1S(=O)(=O)c1ccccc1F.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)O)[C@H]2N1S(=O)(=O)c1ccccc1F
InChIInChI=1S/2C21H21FN2O6S/c2*1-2-5-12-8-9-15-19-18(21(27)28)13(11-25)16(10-23(15)20(12)26)24(19)31(29,30)17-7-4-3-6-14(17)22/h2*2-9,13,16,18-19,25H,10-11H2,1H3,(H,27,28)/b5-2+;5-2-/t2*13-,16-,18+,19+/m11/s1
InChIKeyFZXWICNJJBUHOD-FWVUMGCLSA-N
XLogP2.92
TPSA233.82 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.94
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (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 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-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylic acid
CID 54663162
methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate;methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54661162
methyl (1R,9S,10S,11S)-10-(hydroxymethyl)-12-(3-methylphenyl)sulfonyl-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54661163
(1R,9S,10S,11S)-N-cyclobutyl-10-(hydroxymethyl)-12-(1-methylimidazol-4-yl)sulfonyl-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54660644
(2S,3S,3aR,9bR)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-1-methylsulfonyl-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664057
(1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663067
methyl (1R,9S,10S,11S)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664326
(1R,9S,10S,11S)-12-ethyl-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-12-ethyl-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663681
(1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663262
(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661426
(1S,9R,10R,11R)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662335

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)O)[C@H]2N1S(=O)(=O)c1ccccc1F.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)O)[C@H]2N1S(=O)(=O)c1ccccc1F.
What is the InChIKey of (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?
The InChIKey is FZXWICNJJBUHOD-FWVUMGCLSA-N. The full InChI is InChI=1S/2C21H21FN2O6S/c2*1-2-5-12-8-9-15-19-18(21(27)28)13(11-25)16(10-23(15)20(12)26)24(19)31(29,30)17-7-4-3-6-14(17)22/h2*2-9,13,16,18-19,25H,10-11H2,1H3,(H,27,28)/b5-2+;5-2-/t2*13-,16-,18+,19+/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 896.94 g/mol, XLogP of 2.92, 10 rotatable bonds, 4 hydrogen bond donors, and 12 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-[(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 is sourced from PubChem (CID 54660968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).