(1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide

C30H29F3N4O5 — CID 170283690

IUPAC(1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide
SMILESC/C1=N/OCC[C@H](C)N2C[C@H](C1)n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O
InChIInChI=1S/C30H29F3N4O5/c1-17-10-21-14-36(18(2)8-9-42-35-17)30(40)26-28(41-16-19-6-4-3-5-7-19)27(38)23(15-37(21)26)29(39)34-13-22-24(32)11-20(31)12-25(22)33/h3-7,11-12,15,18,21H,8-10,13-14,16H2,1-2H3,(H,34,39)/b35-17-/t18-,21-/m0/s1
InChIKeySGLSSEFTKBLXOA-AZKRZNGISA-N
MW582.58 g/mol
LogP4.35
Rot. Bonds6

About (1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide

(1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide (PubChem CID 170283690) has the molecular formula C30H29F3N4O5 and a molecular weight of 582.58 g/mol. Its IUPAC name is (1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide.

Molecular Properties

Compound Name(1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide
PubChem CID170283690
Molecular FormulaC30H29F3N4O5
Molecular Weight582.58 g/mol
Exact Mass582.21
IUPAC Name(1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide
SMILESC/C1=N/OCC[C@H](C)N2C[C@H](C1)n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O
InChIInChI=1S/C30H29F3N4O5/c1-17-10-21-14-36(18(2)8-9-42-35-17)30(40)26-28(41-16-19-6-4-3-5-7-19)27(38)23(15-37(21)26)29(39)34-13-22-24(32)11-20(31)12-25(22)33/h3-7,11-12,15,18,21H,8-10,13-14,16H2,1-2H3,(H,34,39)/b35-17-/t18-,21-/m0/s1
InChIKeySGLSSEFTKBLXOA-AZKRZNGISA-N
XLogP4.35
TPSA102.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide with MolForge

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Related Compounds

(1S,10R,11Z,14Z)-10-(fluoromethyl)-15-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,11,14-tetraene-4-carboxamide
CID 170284875
(1S,10S)-12,12-difluoro-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145548
(1R,10S,13S)-N-[(2,4-difluoro-6-methylphenyl)methyl]-3',10-dimethyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314749
(1R,10S,13R)-13-hydroxy-10-methyl-13-(2-methylpropyl)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 170339098
(1R,10S,13R)-13-(2-bromoethyl)-13-hydroxy-10-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 169314729
(1S)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;(1R)-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 159579266
(1R,10S,13R)-10-methyl-5,8-dioxo-13-phenacylsulfanyl-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 169314586
(1R,10S,13S)-6-methoxy-10-methyl-5,8-dioxo-3'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314384
(1S,12R)-12-hydroxy-12-methyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155146000
(1'R,5S,10'S)-2-ethyl-10'-methyl-3,5',8'-trioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,2-oxazolidine-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169314351
(10R)-3-fluoro-14,17-dioxo-15-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2(7),3,5,12,15-pentaene-13-carboxamide
CID 155145712
(1'R,2S,5S,10'S)-5-methoxy-10'-methyl-5',8'-dioxo-6'-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-oxathiolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169314765

Frequently Asked Questions

What is the IUPAC name of (1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide?
The IUPAC name of (1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide (CID 170283690) is (1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide.
What is the SMILES notation for (1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide?
The canonical SMILES for (1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide is C/C1=N/OCC[C@H](C)N2C[C@H](C1)n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O.
What is the InChIKey of (1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide?
The InChIKey is SGLSSEFTKBLXOA-AZKRZNGISA-N. The full InChI is InChI=1S/C30H29F3N4O5/c1-17-10-21-14-36(18(2)8-9-42-35-17)30(40)26-28(41-16-19-6-4-3-5-7-19)27(38)23(15-37(21)26)29(39)34-13-22-24(32)11-20(31)12-25(22)33/h3-7,11-12,15,18,21H,8-10,13-14,16H2,1-2H3,(H,34,39)/b35-17-/t18-,21-/m0/s1.
What are the key properties of (1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide?
(1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide has a molecular weight of 582.58 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,14Z)-10,15-dimethyl-5,8-dioxo-6-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-13-oxa-2,9,14-triazatricyclo[7.7.1.02,7]heptadeca-3,6,14-triene-4-carboxamide is sourced from PubChem (CID 170283690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).