(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

C27H31FN4O5S — CID 155315521

IUPAC(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
SMILESCOc1ccc(CN2C[C@@H]3COc4c(cn(C)c4C(=O)Nc4ccc(F)c(C)c4)S(=O)(=O)N[C@]3(C)C2)cc1
InChIInChI=1S/C27H31FN4O5S/c1-17-11-20(7-10-22(17)28)29-26(33)24-25-23(14-31(24)3)38(34,35)30-27(2)16-32(13-19(27)15-37-25)12-18-5-8-21(36-4)9-6-18/h5-11,14,19,30H,12-13,15-16H2,1-4H3,(H,29,33)/t19-,27-/m1/s1
InChIKeyCBVFERNUCUHFFH-XHCCPWGMSA-N
MW542.63 g/mol
LogP3.29
Rot. Bonds5

About (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

(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 (PubChem CID 155315521) has the molecular formula C27H31FN4O5S and a molecular weight of 542.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155315521
Molecular FormulaC27H31FN4O5S
Molecular Weight542.63 g/mol
Exact Mass542.20
IUPAC Name(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
SMILESCOc1ccc(CN2C[C@@H]3COc4c(cn(C)c4C(=O)Nc4ccc(F)c(C)c4)S(=O)(=O)N[C@]3(C)C2)cc1
InChIInChI=1S/C27H31FN4O5S/c1-17-11-20(7-10-22(17)28)29-26(33)24-25-23(14-31(24)3)38(34,35)30-27(2)16-32(13-19(27)15-37-25)12-18-5-8-21(36-4)9-6-18/h5-11,14,19,30H,12-13,15-16H2,1-4H3,(H,29,33)/t19-,27-/m1/s1
InChIKeyCBVFERNUCUHFFH-XHCCPWGMSA-N
XLogP3.29
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
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-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)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 164731077
(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
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
(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
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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN2C[C@@H]3COc4c(cn(C)c4C(=O)Nc4ccc(F)c(C)c4)S(=O)(=O)N[C@]3(C)C2)cc1.
What is the InChIKey of (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?
The InChIKey is CBVFERNUCUHFFH-XHCCPWGMSA-N. The full InChI is InChI=1S/C27H31FN4O5S/c1-17-11-20(7-10-22(17)28)29-26(33)24-25-23(14-31(24)3)38(34,35)30-27(2)16-32(13-19(27)15-37-25)12-18-5-8-21(36-4)9-6-18/h5-11,14,19,30H,12-13,15-16H2,1-4H3,(H,29,33)/t19-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 542.63 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155315521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).