tert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate

C24H31FN4O6S — CID 146363262

IUPACtert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate
SMILESCc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2CO3)ccc1F
InChIInChI=1S/C24H31FN4O6S/c1-14-10-16(6-7-17(14)25)26-22(30)20-21-19(12-28(20)5)36(32,33)27-18-8-9-29(11-15(18)13-34-21)23(31)35-24(2,3)4/h6-7,10,12,15,18,27H,8-9,11,13H2,1-5H3,(H,26,30)
InChIKeyXXCJEQWUSDZBIW-UHFFFAOYSA-N
MW522.60 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate

tert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate (PubChem CID 146363262) has the molecular formula C24H31FN4O6S and a molecular weight of 522.60 g/mol. Its IUPAC name is tert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate
PubChem CID146363262
Molecular FormulaC24H31FN4O6S
Molecular Weight522.60 g/mol
Exact Mass522.19
IUPAC Nametert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate
SMILESCc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2CO3)ccc1F
InChIInChI=1S/C24H31FN4O6S/c1-14-10-16(6-7-17(14)25)26-22(30)20-21-19(12-28(20)5)36(32,33)27-18-8-9-29(11-15(18)13-34-21)23(31)35-24(2,3)4/h6-7,10,12,15,18,27H,8-9,11,13H2,1-5H3,(H,26,30)
InChIKeyXXCJEQWUSDZBIW-UHFFFAOYSA-N
XLogP3.02
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate 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)-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
(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
(1S,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 164731074
(11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146363288
(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide
CID 155724904
N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-14-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,14-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide
CID 155319224
(11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146363272
(1S,11S)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-(1,3,4-oxadiazol-2-yl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146346547
(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-(3,4-difluorophenyl)-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6-diazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146336937
methyl 6-[(3-fluoro-4-methylphenyl)carbamoyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-3-carboxylate
CID 159407598

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate?
The IUPAC name of tert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate (CID 146363262) is tert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate.
What is the SMILES notation for tert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate?
The canonical SMILES for tert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate is Cc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2CO3)ccc1F.
What is the InChIKey of tert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate?
The InChIKey is XXCJEQWUSDZBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O6S/c1-14-10-16(6-7-17(14)25)26-22(30)20-21-19(12-28(20)5)36(32,33)27-18-8-9-29(11-15(18)13-34-21)23(31)35-24(2,3)4/h6-7,10,12,15,18,27H,8-9,11,13H2,1-5H3,(H,26,30).
What are the key properties of tert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate?
tert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate has a molecular weight of 522.60 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate is sourced from PubChem (CID 146363262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).