(1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

C22H20F3N3O4S — CID 155306545

IUPAC(1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
SMILESCOc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)CC1S[C@@H]3CC[C@@H](C3)N1C2=O
InChIInChI=1S/C22H20F3N3O4S/c1-32-20-18-22(31)28-11-2-3-12(6-11)33-17(28)9-27(18)8-14(19(20)29)21(30)26-7-13-15(24)4-10(23)5-16(13)25/h4-5,8,11-12,17H,2-3,6-7,9H2,1H3,(H,26,30)/t11-,12+,17?/m0/s1
InChIKeyPBLWZYHQCVGNTN-KJJPGHAQSA-N
MW479.48 g/mol
LogP2.65
Rot. Bonds4

About (1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

(1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (PubChem CID 155306545) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is (1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.

Molecular Properties

Compound Name(1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
PubChem CID155306545
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC Name(1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
SMILESCOc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)CC1S[C@@H]3CC[C@@H](C3)N1C2=O
InChIInChI=1S/C22H20F3N3O4S/c1-32-20-18-22(31)28-11-2-3-12(6-11)33-17(28)9-27(18)8-14(19(20)29)21(30)26-7-13-15(24)4-10(23)5-16(13)25/h4-5,8,11-12,17H,2-3,6-7,9H2,1H3,(H,26,30)/t11-,12+,17?/m0/s1
InChIKeyPBLWZYHQCVGNTN-KJJPGHAQSA-N
XLogP2.65
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide with MolForge

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Related Compounds

5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 147617742
(11S,16R)-7-hydroxy-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-17-thia-3,10-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-4,7-diene-5-carboxamide
CID 148777481
(1S,11R,12R)-5-butoxy-N-[(2-chloro-4,6-difluorophenyl)methyl]-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90328356
(1R,11R,12S,14R)-5-butoxy-14-fluoro-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 130429353
(11R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328202
(11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide
CID 90328177
(10S)-6-fluoro-15-methoxy-14,17-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2(7),3,5,12,15-pentaene-13-carboxamide
CID 155145723
(1S,11R,12R,13S)-5-hydroxy-13-methyl-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide
CID 129167101
(1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328065
(1R,11S)-14,14-difluoro-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 129167043
disodium;bis((7R)-13-[(2,4-difluorophenyl)methylcarbamoyl]-7-methyl-9,12-dioxo-4-thia-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-olate);(7R)-N-[(2,4-difluorophenyl)methyl]-11-methoxy-7-methyl-9,12-dioxo-4-thia-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;(7R)-11-methoxy-7-methyl-9,12-dioxo-4-thia-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 157095595
5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazapentacyclo[10.3.1.02,11.04,9.013,15]hexadeca-4,7-diene-7-carboxamide
CID 123142412

Frequently Asked Questions

What is the IUPAC name of (1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The IUPAC name of (1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (CID 155306545) is (1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.
What is the SMILES notation for (1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The canonical SMILES for (1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is COc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)CC1S[C@@H]3CC[C@@H](C3)N1C2=O.
What is the InChIKey of (1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The InChIKey is PBLWZYHQCVGNTN-KJJPGHAQSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-32-20-18-22(31)28-11-2-3-12(6-11)33-17(28)9-27(18)8-14(19(20)29)21(30)26-7-13-15(24)4-10(23)5-16(13)25/h4-5,8,11-12,17H,2-3,6-7,9H2,1H3,(H,26,30)/t11-,12+,17?/m0/s1.
What are the key properties of (1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
(1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide has a molecular weight of 479.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 155306545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).