(1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide

C22H17F3N4O5 — CID 155146145

IUPAC(1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide
SMILESCc1noc2c1CN1C[C@H](C2)n2cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C22H17F3N4O5/c1-9-13-7-28-6-11(4-17(13)34-27-9)29-8-14(19(30)20(31)18(29)22(28)33)21(32)26-5-12-15(24)2-10(23)3-16(12)25/h2-3,8,11,31H,4-7H2,1H3,(H,26,32)/t11-/m0/s1
InChIKeyLTOLSBVWPJXZJL-NSHDSACASA-N
MW474.40 g/mol
LogP1.95
Rot. Bonds3

About (1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide

(1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide (PubChem CID 155146145) has the molecular formula C22H17F3N4O5 and a molecular weight of 474.40 g/mol. Its IUPAC name is (1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide.

Molecular Properties

Compound Name(1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide
PubChem CID155146145
Molecular FormulaC22H17F3N4O5
Molecular Weight474.40 g/mol
Exact Mass474.12
IUPAC Name(1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide
SMILESCc1noc2c1CN1C[C@H](C2)n2cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c2C1=O
InChIInChI=1S/C22H17F3N4O5/c1-9-13-7-28-6-11(4-17(13)34-27-9)29-8-14(19(30)20(31)18(29)22(28)33)21(32)26-5-12-15(24)2-10(23)3-16(12)25/h2-3,8,11,31H,4-7H2,1H3,(H,26,32)/t11-/m0/s1
InChIKeyLTOLSBVWPJXZJL-NSHDSACASA-N
XLogP1.95
TPSA117.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide with MolForge

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Related Compounds

(1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide;(1S)-6-hydroxy-14-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),13-tetraene-4-carboxamide;(5S)-3-methyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[5,4-c]azepin-5-amine;(7S)-3-methyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-c]azepin-7-amine
CID 160784328
(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-13-methyl-5,8-dioxo-2,9,13,14-tetrazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11,14-tetraene-4-carboxamide
CID 162085865
(10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide
CID 158293620
(1S)-6-hydroxy-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;methane;sulfane
CID 158774046
(1S,12S)-6-hydroxy-12-methoxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155146139
(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,11S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-11-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 158865909
11,11-difluoro-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 155190176
(10S)-N-[(2,4-difluorophenyl)methyl]-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.03,8.011,16]octadeca-3,5,7,12,15-pentaene-13-carboxamide
CID 155145438
(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,10S)-11,11-difluoro-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 155145694
(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

Frequently Asked Questions

What is the IUPAC name of (1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide?
The IUPAC name of (1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide (CID 155146145) is (1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide.
What is the SMILES notation for (1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide?
The canonical SMILES for (1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide is Cc1noc2c1CN1C[C@H](C2)n2cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c2C1=O.
What is the InChIKey of (1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide?
The InChIKey is LTOLSBVWPJXZJL-NSHDSACASA-N. The full InChI is InChI=1S/C22H17F3N4O5/c1-9-13-7-28-6-11(4-17(13)34-27-9)29-8-14(19(30)20(31)18(29)22(28)33)21(32)26-5-12-15(24)2-10(23)3-16(12)25/h2-3,8,11,31H,4-7H2,1H3,(H,26,32)/t11-/m0/s1.
What are the key properties of (1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide?
(1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide has a molecular weight of 474.40 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-14-oxa-2,9,13-triazatetracyclo[7.7.1.02,7.011,15]heptadeca-3,6,11(15),12-tetraene-4-carboxamide is sourced from PubChem (CID 155146145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).