(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

C21H21F2N3O5 — CID 121422031

IUPAC(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
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)c(C)c3F)cn2[C@H]2CCO[C@H]21
InChIInChI=1S/C21H21F2N3O5/c1-3-25-20(30)16-18(28)17(27)12(9-26(16)14-6-7-31-21(14)25)19(29)24-8-11-4-5-13(22)10(2)15(11)23/h4-5,9,14,21,28H,3,6-8H2,1-2H3,(H,24,29)/t14-,21+/m0/s1
InChIKeyBKHHRQVPKCIAPB-LHSJRXKWSA-N
MW433.41 g/mol
LogP1.83
Rot. Bonds4

About (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

(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 (PubChem CID 121422031) has the molecular formula C21H21F2N3O5 and a molecular weight of 433.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121422031
Molecular FormulaC21H21F2N3O5
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name(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
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)c(C)c3F)cn2[C@H]2CCO[C@H]21
InChIInChI=1S/C21H21F2N3O5/c1-3-25-20(30)16-18(28)17(27)12(9-26(16)14-6-7-31-21(14)25)19(29)24-8-11-4-5-13(22)10(2)15(11)23/h4-5,9,14,21,28H,3,6-8H2,1-2H3,(H,24,29)/t14-,21+/m0/s1
InChIKeyBKHHRQVPKCIAPB-LHSJRXKWSA-N
XLogP1.83
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
(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
(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,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
2-[(Z)-but-2-enyl]-N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155699806
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
(1S,10R,13R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-12-oxa-2,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-3,6-diene-4-carboxamide
CID 129065896
N-[(2,4-difluoro-3-methylphenyl)methyl]-9-hydroxy-2-(2-methoxyethyl)-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 118183443
(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
(1S)-6-hydroxy-5,8-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155146101
N-[(2,4-difluoro-3-methylphenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide;methoxymethane
CID 145166354

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)c(C)c3F)cn2[C@H]2CCO[C@H]21.
What is the InChIKey of (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?
The InChIKey is BKHHRQVPKCIAPB-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H21F2N3O5/c1-3-25-20(30)16-18(28)17(27)12(9-26(16)14-6-7-31-21(14)25)19(29)24-8-11-4-5-13(22)10(2)15(11)23/h4-5,9,14,21,28H,3,6-8H2,1-2H3,(H,24,29)/t14-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.41 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121422031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).