(2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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

C35H32F3N5O9 — CID 161247346

IUPAC(2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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
SMILESCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2[C@H]2C[C@@H]3C[C@@H]3[C@H]21.CN1C(=O)c2c(O)c(=O)c(C(=O)O)cn2[C@H]2C[C@@H]3C[C@@H]3[C@H]21
InChIInChI=1S/C21H18F3N3O4.C14H14N2O5/c1-26-16-10-2-8(10)3-15(16)27-7-12(18(28)19(29)17(27)21(26)31)20(30)25-6-11-13(23)4-9(22)5-14(11)24;1-15-9-6-2-5(6)3-8(9)16-4-7(14(20)21)11(17)12(18)10(16)13(15)19/h4-5,7-8,10,15-16,29H,2-3,6H2,1H3,(H,25,30);4-6,8-9,18H,2-3H2,1H3,(H,20,21)/t8-,10-,15-,16+;5-,6-,8-,9+/m00/s1
InChIKeyVAURXLBKVNMBQZ-LBTZPDKESA-N
MW723.66 g/mol
LogP2.22
Rot. Bonds4

About (2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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

(2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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 (PubChem CID 161247346) has the molecular formula C35H32F3N5O9 and a molecular weight of 723.66 g/mol. Its IUPAC name is (2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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.

Molecular Properties

Compound Name(2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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
PubChem CID161247346
Molecular FormulaC35H32F3N5O9
Molecular Weight723.66 g/mol
Exact Mass723.22
IUPAC Name(2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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
SMILESCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2[C@H]2C[C@@H]3C[C@@H]3[C@H]21.CN1C(=O)c2c(O)c(=O)c(C(=O)O)cn2[C@H]2C[C@@H]3C[C@@H]3[C@H]21
InChIInChI=1S/C21H18F3N3O4.C14H14N2O5/c1-26-16-10-2-8(10)3-15(16)27-7-12(18(28)19(29)17(27)21(26)31)20(30)25-6-11-13(23)4-9(22)5-14(11)24;1-15-9-6-2-5(6)3-8(9)16-4-7(14(20)21)11(17)12(18)10(16)13(15)19/h4-5,7-8,10,15-16,29H,2-3,6H2,1H3,(H,25,30);4-6,8-9,18H,2-3H2,1H3,(H,20,21)/t8-,10-,15-,16+;5-,6-,8-,9+/m00/s1
InChIKeyVAURXLBKVNMBQZ-LBTZPDKESA-N
XLogP2.22
TPSA191.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.66
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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 with MolForge

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Related Compounds

(2S,6R)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 121422009
(3R,4S)-4-(cyclopropylmethyl)-9-hydroxy-2,3-dimethyl-1,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 138599767
(2S,4S,7R)-11-hydroxy-8-methyl-9,12-dioxo-N-[(2,4,6-trifluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxamide
CID 138599677
(14S)-6-hydroxy-14-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 167295236
(1S,14S)-6-hydroxy-14-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155155251
(1R,11R,14S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide
CID 155145419
(1S,13R)-13-(fluoromethyl)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155155448
(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,13S)-13-fluoro-6-hydroxy-10-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145624
(1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide
CID 155146051
(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,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145318

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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?
The IUPAC name of (2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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 161247346) is (2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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.
What is the SMILES notation for (2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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?
The canonical SMILES for (2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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 is CN1C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2[C@H]2C[C@@H]3C[C@@H]3[C@H]21.CN1C(=O)c2c(O)c(=O)c(C(=O)O)cn2[C@H]2C[C@@H]3C[C@@H]3[C@H]21.
What is the InChIKey of (2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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?
The InChIKey is VAURXLBKVNMBQZ-LBTZPDKESA-N. The full InChI is InChI=1S/C21H18F3N3O4.C14H14N2O5/c1-26-16-10-2-8(10)3-15(16)27-7-12(18(28)19(29)17(27)21(26)31)20(30)25-6-11-13(23)4-9(22)5-14(11)24;1-15-9-6-2-5(6)3-8(9)16-4-7(14(20)21)11(17)12(18)10(16)13(15)19/h4-5,7-8,10,15-16,29H,2-3,6H2,1H3,(H,25,30);4-6,8-9,18H,2-3H2,1H3,(H,20,21)/t8-,10-,15-,16+;5-,6-,8-,9+/m00/s1.
What are the key properties of (2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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?
(2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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 has a molecular weight of 723.66 g/mol, XLogP of 2.22, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S,7R)-11-hydroxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid;(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 is sourced from PubChem (CID 161247346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).