(1R,10S,13S)-6-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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

C26H23F3N6O5 — CID 169314422

IUPAC(1R,10S,13S)-6-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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
SMILESC[C@H]1CC[C@]2(CC(n3cccn3)=NO2)[C@H]2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12
InChIInChI=1S/C26H23F3N6O5/c1-13-3-4-26(9-20(32-40-26)35-6-2-5-31-35)19-12-33(13)25(39)21-23(37)22(36)16(11-34(19)21)24(38)30-10-15-17(28)7-14(27)8-18(15)29/h2,5-8,11,13,19,37H,3-4,9-10,12H2,1H3,(H,30,38)/t13-,19+,26-/m0/s1
InChIKeyJDQPYVOGCSYVOQ-SOXCLGPMSA-N
MW556.50 g/mol
LogP2.30
Rot. Bonds3

About (1R,10S,13S)-6-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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 169314422) has the molecular formula C26H23F3N6O5 and a molecular weight of 556.50 g/mol. Its IUPAC name is (1R,10S,13S)-6-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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 CID169314422
Molecular FormulaC26H23F3N6O5
Molecular Weight556.50 g/mol
Exact Mass556.17
IUPAC Name(1R,10S,13S)-6-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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
SMILESC[C@H]1CC[C@]2(CC(n3cccn3)=NO2)[C@H]2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12
InChIInChI=1S/C26H23F3N6O5/c1-13-3-4-26(9-20(32-40-26)35-6-2-5-31-35)19-12-33(13)25(39)21-23(37)22(36)16(11-34(19)21)24(38)30-10-15-17(28)7-14(27)8-18(15)29/h2,5-8,11,13,19,37H,3-4,9-10,12H2,1H3,(H,30,38)/t13-,19+,26-/m0/s1
InChIKeyJDQPYVOGCSYVOQ-SOXCLGPMSA-N
XLogP2.30
TPSA131.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,10S,13S)-6-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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)-6-hydroxy-10-methyl-5,8-dioxo-3'-(triazol-1-yl)-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 169314428
(1R,10S,13S)-6-hydroxy-10-methyl-3'-methylsulfanyl-5,8-dioxo-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 169314477
(1R,10S,13S)-3'-(difluoromethyl)-6-hydroxy-10-methyl-5,8-dioxo-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 169314857
(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,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-(fluoromethyl)-6-hydroxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 170314513
(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-ethyl-6-hydroxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 170314621
(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
(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-3'-(2,2,2-trifluoroethyl)spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 170314609
(4R,5R,10'S)-4,6'-dihydroxy-3-methoxy-10'-methyl-5',8'-dioxo-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 169236763
(1'R,10'S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6'-hydroxy-10'-methyl-5',8'-dioxospiro[1,3-dioxane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 170314848
(1R,10S)-6-hydroxy-3',10-dimethyl-5,8-dioxo-1'-phenyl-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-pyrazole]-4-carboxamide
CID 169314755
(10S)-6-hydroxy-3',10-dimethyl-5,8-dioxo-1'-phenyl-N-[(2,4,6-trifluorophenyl)methyl]spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-pyrazole]-4-carboxamide
CID 169236712

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13S)-6-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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 169314422) is (1R,10S,13S)-6-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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 C[C@H]1CC[C@]2(CC(n3cccn3)=NO2)[C@H]2CN1C(=O)c1c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn12.
What is the InChIKey of (1R,10S,13S)-6-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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 JDQPYVOGCSYVOQ-SOXCLGPMSA-N. The full InChI is InChI=1S/C26H23F3N6O5/c1-13-3-4-26(9-20(32-40-26)35-6-2-5-31-35)19-12-33(13)25(39)21-23(37)22(36)16(11-34(19)21)24(38)30-10-15-17(28)7-14(27)8-18(15)29/h2,5-8,11,13,19,37H,3-4,9-10,12H2,1H3,(H,30,38)/t13-,19+,26-/m0/s1.
What are the key properties of (1R,10S,13S)-6-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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 556.50 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,13S)-6-hydroxy-10-methyl-5,8-dioxo-3'-pyrazol-1-yl-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 169314422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).