11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C18H20F5N5O4S — CID 145434712

IUPAC11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1OC(CO)Cn2nc3c(c2C1=O)CN(C(=O)Nc1cccc(S(F)(F)(F)(F)F)c1)CC3
InChIInChI=1S/C18H20F5N5O4S/c1-26-17(30)16-14-9-27(6-5-15(14)25-28(16)8-12(10-29)32-26)18(31)24-11-3-2-4-13(7-11)33(19,20,21,22)23/h2-4,7,12,29H,5-6,8-10H2,1H3,(H,24,31)
InChIKeyKFGYWKDBPISRPH-UHFFFAOYSA-N
MW497.45 g/mol
LogP3.51
Rot. Bonds3

About 11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 145434712) has the molecular formula C18H20F5N5O4S and a molecular weight of 497.45 g/mol. Its IUPAC name is 11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID145434712
Molecular FormulaC18H20F5N5O4S
Molecular Weight497.45 g/mol
Exact Mass497.12
IUPAC Name11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1OC(CO)Cn2nc3c(c2C1=O)CN(C(=O)Nc1cccc(S(F)(F)(F)(F)F)c1)CC3
InChIInChI=1S/C18H20F5N5O4S/c1-26-17(30)16-14-9-27(6-5-15(14)25-28(16)8-12(10-29)32-26)18(31)24-11-3-2-4-13(7-11)33(19,20,21,22)23/h2-4,7,12,29H,5-6,8-10H2,1H3,(H,24,31)
InChIKeyKFGYWKDBPISRPH-UHFFFAOYSA-N
XLogP3.51
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Related Compounds

N-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434634
N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 159899417
N-(3-chloro-4-fluorophenyl)-11-[(ethylsulfinylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434661
(11R)-11-[(2,2-difluoroethylamino)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434667
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-[(2-oxopyrrolidin-1-yl)methyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434801
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-(5,5,5-trifluoro-3-oxopentyl)-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 159657103
4-N-(3-chloro-4-fluorophenyl)-11-N,11-N,13-trimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxamide
CID 145434818
(5R,11R)-N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434725
(11R)-N-(3-chloro-2,4-difluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434714
11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434740
N-[4-fluoro-3-(trifluoromethyl)phenyl]-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434830
N-(3-cyano-4-fluorophenyl)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434669

Frequently Asked Questions

What is the IUPAC name of 11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of 11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 145434712) is 11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for 11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for 11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CN1OC(CO)Cn2nc3c(c2C1=O)CN(C(=O)Nc1cccc(S(F)(F)(F)(F)F)c1)CC3.
What is the InChIKey of 11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is KFGYWKDBPISRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F5N5O4S/c1-26-17(30)16-14-9-27(6-5-15(14)25-28(16)8-12(10-29)32-26)18(31)24-11-3-2-4-13(7-11)33(19,20,21,22)23/h2-4,7,12,29H,5-6,8-10H2,1H3,(H,24,31).
What are the key properties of 11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 497.45 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 145434712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).