(1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride

C19H24ClFN4O4S — CID 155315583

IUPAC(1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride
SMILESCc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@@]2(C)CNC[C@H]2CO3)ccc1F.Cl
InChIInChI=1S/C19H23FN4O4S.ClH/c1-11-6-13(4-5-14(11)20)22-18(25)16-17-15(8-24(16)3)29(26,27)23-19(2)10-21-7-12(19)9-28-17;/h4-6,8,12,21,23H,7,9-10H2,1-3H3,(H,22,25);1H/t12-,19-;/m0./s1
InChIKeyMZSHMXZTTQSDLN-UCCPLDSOSA-N
MW458.94 g/mol
LogP1.80
Rot. Bonds2

About (1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride

(1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride (PubChem CID 155315583) has the molecular formula C19H24ClFN4O4S and a molecular weight of 458.94 g/mol. Its IUPAC name is (1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride
PubChem CID155315583
Molecular FormulaC19H24ClFN4O4S
Molecular Weight458.94 g/mol
Exact Mass458.12
IUPAC Name(1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride
SMILESCc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@@]2(C)CNC[C@H]2CO3)ccc1F.Cl
InChIInChI=1S/C19H23FN4O4S.ClH/c1-11-6-13(4-5-14(11)20)22-18(25)16-17-15(8-24(16)3)29(26,27)23-19(2)10-21-7-12(19)9-28-17;/h4-6,8,12,21,23H,7,9-10H2,1-3H3,(H,22,25);1H/t12-,19-;/m0./s1
InChIKeyMZSHMXZTTQSDLN-UCCPLDSOSA-N
XLogP1.80
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride with MolForge

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Related Compounds

(1S,11S)-N-(4-fluoro-3-methylphenyl)-13-[(4-methoxyphenyl)methyl]-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155315521
(1S,11S)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-13-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155657773
(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
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-(3-chloro-4-fluorophenyl)-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide;hydrochloride
CID 163206254
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
(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
(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
(3R)-N-(3-chloro-4-fluorophenyl)-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide
CID 163206211
N-[3-(difluoromethyl)-4-fluorophenyl]-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-pyrrolidine]-6-carboxamide;hydrochloride
CID 168738356
(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

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride?
The IUPAC name of (1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride (CID 155315583) is (1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride.
What is the SMILES notation for (1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride?
The canonical SMILES for (1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride is Cc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@@]2(C)CNC[C@H]2CO3)ccc1F.Cl.
What is the InChIKey of (1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride?
The InChIKey is MZSHMXZTTQSDLN-UCCPLDSOSA-N. The full InChI is InChI=1S/C19H23FN4O4S.ClH/c1-11-6-13(4-5-14(11)20)22-18(25)16-17-15(8-24(16)3)29(26,27)23-19(2)10-21-7-12(19)9-28-17;/h4-6,8,12,21,23H,7,9-10H2,1-3H3,(H,22,25);1H/t12-,19-;/m0./s1.
What are the key properties of (1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride?
(1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride has a molecular weight of 458.94 g/mol, XLogP of 1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride is sourced from PubChem (CID 155315583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).