(2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide

C22H24FN3O5 — CID 121422218

IUPAC(2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(C)cc3F)cn2[C@H]2CCOC[C@H]21
InChIInChI=1S/C22H24FN3O5/c1-3-25-17-11-31-7-6-16(17)26-10-14(19(27)20(28)18(26)22(25)30)21(29)24-9-13-5-4-12(2)8-15(13)23/h4-5,8,10,16-17,28H,3,6-7,9,11H2,1-2H3,(H,24,29)/t16-,17+/m0/s1
InChIKeyLHPDKXVUMRSWHN-DLBZAZTESA-N
MW429.45 g/mol
LogP1.74
Rot. Bonds4

About (2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide

(2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide (PubChem CID 121422218) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is (2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
PubChem CID121422218
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Name(2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(C)cc3F)cn2[C@H]2CCOC[C@H]21
InChIInChI=1S/C22H24FN3O5/c1-3-25-17-11-31-7-6-16(17)26-10-14(19(27)20(28)18(26)22(25)30)21(29)24-9-13-5-4-12(2)8-15(13)23/h4-5,8,10,16-17,28H,3,6-7,9,11H2,1-2H3,(H,24,29)/t16-,17+/m0/s1
InChIKeyLHPDKXVUMRSWHN-DLBZAZTESA-N
XLogP1.74
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,7S)-N-[(5-chloro-2-fluoro-4-methylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 121422185
(1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide
CID 129094872
(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(2,4-difluoro-3-methylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(2,4-difluoro-3-methylphenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2S,6S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-hydroxy-7-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 158775197
(2S,6R)-N-[(2,4-difluoro-3-methylphenyl)methyl]-7-ethyl-10-hydroxy-8,11-dioxo-5-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 121422031
N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 161196409
(6S)-7-ethyl-10-hydroxy-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 138599671
(4aR,11aS)-5-ethyl-7-hydroxy-3,6,8-trioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-5-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 162120057
(4'aR,11'aS)-N-[(2,6-difluoro-4-methylphenyl)methyl]-5'-ethyl-7'-hydroxy-6',8'-dioxospiro[1,3-dioxolane-2,3'-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline]-9'-carboxamide;(4aR,11aR)-N-[(2,6-difluoro-4-methylphenyl)methyl]-7-hydroxy-6,8-dioxo-5-(2,2,2-trifluoroethyl)-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;bis((2R,7S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-(2,2,2-trifluoroethyl)-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide);(2S,3R,5R,7R)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.03,5]tetradeca-10,13-diene-13-carboxamide;(2S,4S,6S,7R)-N-[(2,4-difluoro-3-methylphenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxamide;(2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxamide
CID 159765115
N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 163726622
(2R,7R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2S,7S)-N-[(5-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2S,6S,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-6,8-dimethyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2S,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2S,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,5-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7R)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2S,6S,7S)-11-hydroxy-6,8-dimethyl-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7R)-11-hydroxy-7,8-dimethyl-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 161437918
(2S,7S)-11-methoxy-9,12-dioxo-8-propyl-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 121422130
(1R,13R)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatetracyclo[7.5.1.01,13.02,7]pentadeca-3,6-diene-4-carboxamide
CID 161499583

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide (CID 121422218) is (2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide is CCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(C)cc3F)cn2[C@H]2CCOC[C@H]21.
What is the InChIKey of (2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is LHPDKXVUMRSWHN-DLBZAZTESA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-3-25-17-11-31-7-6-16(17)26-10-14(19(27)20(28)18(26)22(25)30)21(29)24-9-13-5-4-12(2)8-15(13)23/h4-5,8,10,16-17,28H,3,6-7,9,11H2,1-2H3,(H,24,29)/t16-,17+/m0/s1.
What are the key properties of (2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide?
(2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 121422218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).