(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

C31H29F3N4O6 — CID 169314384

IUPAC(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
SMILESCOc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]12CC(OCc1ccccc1)=NO2
InChIInChI=1S/C31H29F3N4O6/c1-17-8-9-31(12-25(36-44-31)43-16-18-6-4-3-5-7-18)24-15-37(17)30(41)26-28(42-2)27(39)21(14-38(24)26)29(40)35-13-20-22(33)10-19(32)11-23(20)34/h3-7,10-11,14,17,24H,8-9,12-13,15-16H2,1-2H3,(H,35,40)/t17-,24+,31-/m0/s1
InChIKeyAYEDQUDILAEDIQ-DWCXGWGTSA-N
MW610.59 g/mol
LogP4.07
Rot. Bonds6

About (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

(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 (PubChem CID 169314384) has the molecular formula C31H29F3N4O6 and a molecular weight of 610.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169314384
Molecular FormulaC31H29F3N4O6
Molecular Weight610.59 g/mol
Exact Mass610.20
IUPAC Name(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
SMILESCOc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]12CC(OCc1ccccc1)=NO2
InChIInChI=1S/C31H29F3N4O6/c1-17-8-9-31(12-25(36-44-31)43-16-18-6-4-3-5-7-18)24-15-37(17)30(41)26-28(42-2)27(39)21(14-38(24)26)29(40)35-13-20-22(33)10-19(32)11-23(20)34/h3-7,10-11,14,17,24H,8-9,12-13,15-16H2,1-2H3,(H,35,40)/t17-,24+,31-/m0/s1
InChIKeyAYEDQUDILAEDIQ-DWCXGWGTSA-N
XLogP4.07
TPSA111.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-3'-methoxy-10-methyl-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 169314725
(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,10R,13S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-3'-methoxy-5,8-dioxo-6-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 169314356
(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
(1R,10S,13S)-10-methyl-3'-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,8-dioxo-6-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 169314487
(1R,10S,13S)-3'-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-10-methyl-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 169314898
(1'R,5S,10'S)-6'-methoxy-10'-methyl-3,5',8'-trioxo-2-[(1S)-1-phenylethyl]-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 169314498
(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
(1'R,2R,4R,10'S)-2-benzyl-6'-hydroxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-4,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169314817
(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
6'-methoxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169236848

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]12CC(OCc1ccccc1)=NO2.
What is the InChIKey of (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?
The InChIKey is AYEDQUDILAEDIQ-DWCXGWGTSA-N. The full InChI is InChI=1S/C31H29F3N4O6/c1-17-8-9-31(12-25(36-44-31)43-16-18-6-4-3-5-7-18)24-15-37(17)30(41)26-28(42-2)27(39)21(14-38(24)26)29(40)35-13-20-22(33)10-19(32)11-23(20)34/h3-7,10-11,14,17,24H,8-9,12-13,15-16H2,1-2H3,(H,35,40)/t17-,24+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 610.59 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169314384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).