(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

C32H32F2N4O5 — CID 169314749

IUPAC(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
SMILESCC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4c(C)cc(F)cc4F)c(=O)c(OCc4ccccc4)c2C3=O)C1
InChIInChI=1S/C32H32F2N4O5/c1-18-11-22(33)12-25(34)23(18)14-35-30(40)24-15-38-26-16-37(20(3)9-10-32(26)13-19(2)36-43-32)31(41)27(38)29(28(24)39)42-17-21-7-5-4-6-8-21/h4-8,11-12,15,20,26H,9-10,13-14,16-17H2,1-3H3,(H,35,40)/t20-,26+,32-/m0/s1
InChIKeyDDYCSQYSLHWIFZ-BYDWRKFQSA-N
MW590.63 g/mol
LogP4.66
Rot. Bonds6

About (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

(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 (PubChem CID 169314749) has the molecular formula C32H32F2N4O5 and a molecular weight of 590.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169314749
Molecular FormulaC32H32F2N4O5
Molecular Weight590.63 g/mol
Exact Mass590.23
IUPAC Name(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
SMILESCC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4c(C)cc(F)cc4F)c(=O)c(OCc4ccccc4)c2C3=O)C1
InChIInChI=1S/C32H32F2N4O5/c1-18-11-22(33)12-25(34)23(18)14-35-30(40)24-15-38-26-16-37(20(3)9-10-32(26)13-19(2)36-43-32)31(41)27(38)29(28(24)39)42-17-21-7-5-4-6-8-21/h4-8,11-12,15,20,26H,9-10,13-14,16-17H2,1-3H3,(H,35,40)/t20-,26+,32-/m0/s1
InChIKeyDDYCSQYSLHWIFZ-BYDWRKFQSA-N
XLogP4.66
TPSA102.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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)-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-difluorophenyl)methyl]-6-(hydroxymethoxy)-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 176979964
N-[(2,4-difluorophenyl)methyl]-3',4',10-trimethyl-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 169236735
(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
(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,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 170314680
(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
(1R,10S,13S)-3'-[[tert-butyl(dimethyl)silyl]oxymethyl]-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 169314911

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4c(C)cc(F)cc4F)c(=O)c(OCc4ccccc4)c2C3=O)C1.
What is the InChIKey of (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?
The InChIKey is DDYCSQYSLHWIFZ-BYDWRKFQSA-N. The full InChI is InChI=1S/C32H32F2N4O5/c1-18-11-22(33)12-25(34)23(18)14-35-30(40)24-15-38-26-16-37(20(3)9-10-32(26)13-19(2)36-43-32)31(41)27(38)29(28(24)39)42-17-21-7-5-4-6-8-21/h4-8,11-12,15,20,26H,9-10,13-14,16-17H2,1-3H3,(H,35,40)/t20-,26+,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 590.63 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169314749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).