N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide

C19H23FN4O3S — CID 146363202

IUPACN-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide
SMILESCc1cc(NC(=O)c2c3c(cn2C)S(=O)NC2CCNCC2CO3)ccc1F
InChIInChI=1S/C19H23FN4O3S/c1-11-7-13(3-4-14(11)20)22-19(25)17-18-16(9-24(17)2)28(26)23-15-5-6-21-8-12(15)10-27-18/h3-4,7,9,12,15,21,23H,5-6,8,10H2,1-2H3,(H,22,25)
InChIKeySQETVQFXRUNQAF-UHFFFAOYSA-N
MW406.48 g/mol
LogP1.71
Rot. Bonds2

About N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide

N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide (PubChem CID 146363202) has the molecular formula C19H23FN4O3S and a molecular weight of 406.48 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide
PubChem CID146363202
Molecular FormulaC19H23FN4O3S
Molecular Weight406.48 g/mol
Exact Mass406.15
IUPAC NameN-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide
SMILESCc1cc(NC(=O)c2c3c(cn2C)S(=O)NC2CCNCC2CO3)ccc1F
InChIInChI=1S/C19H23FN4O3S/c1-11-7-13(3-4-14(11)20)22-19(25)17-18-16(9-24(17)2)28(26)23-15-5-6-21-8-12(15)10-27-18/h3-4,7,9,12,15,21,23H,5-6,8,10H2,1-2H3,(H,22,25)
InChIKeySQETVQFXRUNQAF-UHFFFAOYSA-N
XLogP1.71
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide with MolForge

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Related Compounds

(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-(3,4-difluorophenyl)-3-(1-hydroxyethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471265
(3R)-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-phenyl-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471248
ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate
CID 146363332
3-ethyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682083
(3R)-3-benzyl-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471305
N-(3,4-difluorophenyl)-3,4,7-trimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 139471226
N-(3-cyano-4-fluorophenyl)-3-(hydroxymethyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide;ethene
CID 154682038
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
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(2-hydroxybut-3-yn-2-yl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682095
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(1-hydroxybut-2-ynyl)-7-methyl-1-oxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 154682282
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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide (CID 146363202) is N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide is Cc1cc(NC(=O)c2c3c(cn2C)S(=O)NC2CCNCC2CO3)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide?
The InChIKey is SQETVQFXRUNQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3S/c1-11-7-13(3-4-14(11)20)22-19(25)17-18-16(9-24(17)2)28(26)23-15-5-6-21-8-12(15)10-27-18/h3-4,7,9,12,15,21,23H,5-6,8,10H2,1-2H3,(H,22,25).
What are the key properties of N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide?
N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide has a molecular weight of 406.48 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 146363202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).