(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

C30H28F3N5O4 — CID 169314755

IUPAC(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
SMILESCC1=NN(c2ccccc2)C2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4c(F)cc(F)cc4F)c(=O)c(O)c2C3=O)C1
InChIInChI=1S/C30H28F3N5O4/c1-16-12-30(38(35-16)19-6-4-3-5-7-19)9-8-17(2)36-15-24(30)37-14-21(26(39)27(40)25(37)29(36)42)28(41)34-13-20-22(32)10-18(31)11-23(20)33/h3-7,10-11,14,17,24,40H,8-9,12-13,15H2,1-2H3,(H,34,41)/t17-,24+,30?/m0/s1
InChIKeyDPYNPLMCGIQQRI-IIPJHGNHSA-N
MW579.58 g/mol
LogP4.11
Rot. Bonds4

About (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

(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 (PubChem CID 169314755) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169314755
Molecular FormulaC30H28F3N5O4
Molecular Weight579.58 g/mol
Exact Mass579.21
IUPAC Name(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
SMILESCC1=NN(c2ccccc2)C2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4c(F)cc(F)cc4F)c(=O)c(O)c2C3=O)C1
InChIInChI=1S/C30H28F3N5O4/c1-16-12-30(38(35-16)19-6-4-3-5-7-19)9-8-17(2)36-15-24(30)37-14-21(26(39)27(40)25(37)29(36)42)28(41)34-13-20-22(32)10-18(31)11-23(20)33/h3-7,10-11,14,17,24,40H,8-9,12-13,15H2,1-2H3,(H,34,41)/t17-,24+,30?/m0/s1
InChIKeyDPYNPLMCGIQQRI-IIPJHGNHSA-N
XLogP4.11
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(1R,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,2'-benzimidazole]-4-carboxamide
CID 170314953
(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)-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
(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)-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
(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
(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
(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
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=NN(c2ccccc2)C2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4c(F)cc(F)cc4F)c(=O)c(O)c2C3=O)C1.
What is the InChIKey of (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?
The InChIKey is DPYNPLMCGIQQRI-IIPJHGNHSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c1-16-12-30(38(35-16)19-6-4-3-5-7-19)9-8-17(2)36-15-24(30)37-14-21(26(39)27(40)25(37)29(36)42)28(41)34-13-20-22(32)10-18(31)11-23(20)33/h3-7,10-11,14,17,24,40H,8-9,12-13,15H2,1-2H3,(H,34,41)/t17-,24+,30?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 579.58 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169314755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).