(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

C22H22F3N3O4 — CID 138599677

IUPAC(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
SMILESCN1C(=O)c2c(O)c(=O)c(C(=O)NCC3=C(F)C=C(F)CC3(C)F)cn2[C@H]2C[C@@H]3CC3[C@H]21
InChIInChI=1S/C22H22F3N3O4/c1-22(25)6-10(23)5-14(24)13(22)7-26-20(31)12-8-28-15-4-9-3-11(9)16(15)27(2)21(32)17(28)19(30)18(12)29/h5,8-9,11,15-16,30H,3-4,6-7H2,1-2H3,(H,26,31)/t9-,11?,15-,16+,22?/m0/s1
InChIKeyVSNDWUPKNXYFHE-AQEBWPPGSA-N
MW449.43 g/mol
LogP2.53
Rot. Bonds3

About (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

(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 (PubChem CID 138599677) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138599677
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name(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
SMILESCN1C(=O)c2c(O)c(=O)c(C(=O)NCC3=C(F)C=C(F)CC3(C)F)cn2[C@H]2C[C@@H]3CC3[C@H]21
InChIInChI=1S/C22H22F3N3O4/c1-22(25)6-10(23)5-14(24)13(22)7-26-20(31)12-8-28-15-4-9-3-11(9)16(15)27(2)21(32)17(28)19(30)18(12)29/h5,8-9,11,15-16,30H,3-4,6-7H2,1-2H3,(H,26,31)/t9-,11?,15-,16+,22?/m0/s1
InChIKeyVSNDWUPKNXYFHE-AQEBWPPGSA-N
XLogP2.53
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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-methoxy-8-methyl-9,12-dioxo-1,8-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-10,13-diene-13-carboxylic acid
CID 138599676
(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
(1R,10S,14R)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-13-oxa-2,9-diazatetracyclo[7.5.1.111,14.02,7]hexadeca-3,6-diene-4-carboxamide
CID 174004859
(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
(1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11,11-difluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 161435383
(1S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-12-fluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,12-triene-4-carboxamide
CID 159132815
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)c2c(O)c(=O)c(C(=O)NCC3=C(F)C=C(F)CC3(C)F)cn2[C@H]2C[C@@H]3CC3[C@H]21.
What is the InChIKey of (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?
The InChIKey is VSNDWUPKNXYFHE-AQEBWPPGSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-22(25)6-10(23)5-14(24)13(22)7-26-20(31)12-8-28-15-4-9-3-11(9)16(15)27(2)21(32)17(28)19(30)18(12)29/h5,8-9,11,15-16,30H,3-4,6-7H2,1-2H3,(H,26,31)/t9-,11?,15-,16+,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.43 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138599677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).