2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid

C20H21FN4O6S2 — CID 155315506

IUPAC2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid
SMILESCc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@H]2CN(C(=O)C(=O)O)C[C@H]2CS3)ccc1F
InChIInChI=1S/C20H21FN4O6S2/c1-10-5-12(3-4-13(10)21)22-18(26)16-17-15(8-24(16)2)33(30,31)23-14-7-25(19(27)20(28)29)6-11(14)9-32-17/h3-5,8,11,14,23H,6-7,9H2,1-2H3,(H,22,26)(H,28,29)/t11-,14-/m0/s1
InChIKeyJPSZEIDDHBSJLC-FZMZJTMJSA-N
MW496.54 g/mol
LogP1.02
Rot. Bonds2

About 2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid

2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid (PubChem CID 155315506) has the molecular formula C20H21FN4O6S2 and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid
PubChem CID155315506
Molecular FormulaC20H21FN4O6S2
Molecular Weight496.54 g/mol
Exact Mass496.09
IUPAC Name2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid
SMILESCc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@H]2CN(C(=O)C(=O)O)C[C@H]2CS3)ccc1F
InChIInChI=1S/C20H21FN4O6S2/c1-10-5-12(3-4-13(10)21)22-18(26)16-17-15(8-24(16)2)33(30,31)23-14-7-25(19(27)20(28)29)6-11(14)9-32-17/h3-5,8,11,14,23H,6-7,9H2,1-2H3,(H,22,26)(H,28,29)/t11-,14-/m0/s1
InChIKeyJPSZEIDDHBSJLC-FZMZJTMJSA-N
XLogP1.02
TPSA137.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid with MolForge

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Related Compounds

7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylic acid
CID 146336979
(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-3,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 162619734
(1R,11R)-13-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155315504
13-[2-(cyclopropylmethylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155323071
N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-13-[2-oxo-2-(2,2,2-trifluoroethylamino)acetyl]-3λ4,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155323032
(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155315553
ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate
CID 146363273
(1S,11S)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155315580
N-(4-fluoro-3-methylphenyl)-6-methyl-13-(3-methyloxetane-3-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146346532
(1R,11R)-14-[2-(cyclopropylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide
CID 155319382
(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-[2-oxo-2-[[1-(trifluoromethyl)cyclobutyl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155315495
N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-13-(oxolane-2-carbonyl)-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146363271

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid (CID 155315506) is 2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid is Cc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@H]2CN(C(=O)C(=O)O)C[C@H]2CS3)ccc1F.
What is the InChIKey of 2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid?
The InChIKey is JPSZEIDDHBSJLC-FZMZJTMJSA-N. The full InChI is InChI=1S/C20H21FN4O6S2/c1-10-5-12(3-4-13(10)21)22-18(26)16-17-15(8-24(16)2)33(30,31)23-14-7-25(19(27)20(28)29)6-11(14)9-32-17/h3-5,8,11,14,23H,6-7,9H2,1-2H3,(H,22,26)(H,28,29)/t11-,14-/m0/s1.
What are the key properties of 2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid?
2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid has a molecular weight of 496.54 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid is sourced from PubChem (CID 155315506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).