(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

C28H25F2N5O4 — CID 170314953

IUPAC(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
SMILESCc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3C3(CC[C@@H]2C)N=c2ccccc2=N3)c(F)c1
InChIInChI=1S/C28H25F2N5O4/c1-14-9-18(29)16(19(30)10-14)11-31-26(38)17-12-35-22-13-34(27(39)23(35)25(37)24(17)36)15(2)7-8-28(22)32-20-5-3-4-6-21(20)33-28/h3-6,9-10,12,15,22,37H,7-8,11,13H2,1-2H3,(H,31,38)/t15-,22+/m0/s1
InChIKeyPWFNVOFQHGLQKI-OYHNWAKOSA-N
MW533.54 g/mol
LogP1.90
Rot. Bonds3

About (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

(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 (PubChem CID 170314953) has the molecular formula C28H25F2N5O4 and a molecular weight of 533.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170314953
Molecular FormulaC28H25F2N5O4
Molecular Weight533.54 g/mol
Exact Mass533.19
IUPAC Name(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
SMILESCc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3C3(CC[C@@H]2C)N=c2ccccc2=N3)c(F)c1
InChIInChI=1S/C28H25F2N5O4/c1-14-9-18(29)16(19(30)10-14)11-31-26(38)17-12-35-22-13-34(27(39)23(35)25(37)24(17)36)15(2)7-8-28(22)32-20-5-3-4-6-21(20)33-28/h3-6,9-10,12,15,22,37H,7-8,11,13H2,1-2H3,(H,31,38)/t15-,22+/m0/s1
InChIKeyPWFNVOFQHGLQKI-OYHNWAKOSA-N
XLogP1.90
TPSA116.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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-[(2,6-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
(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
(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
(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)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6,13-dihydroxy-10,13-dimethyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6,11-triene-4-carboxamide
CID 165045359
(1S,10S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-11,11-difluoro-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 161435383
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(F)c(CNC(=O)c2cn3c(c(O)c2=O)C(=O)N2C[C@@H]3C3(CC[C@@H]2C)N=c2ccccc2=N3)c(F)c1.
What is the InChIKey of (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?
The InChIKey is PWFNVOFQHGLQKI-OYHNWAKOSA-N. The full InChI is InChI=1S/C28H25F2N5O4/c1-14-9-18(29)16(19(30)10-14)11-31-26(38)17-12-35-22-13-34(27(39)23(35)25(37)24(17)36)15(2)7-8-28(22)32-20-5-3-4-6-21(20)33-28/h3-6,9-10,12,15,22,37H,7-8,11,13H2,1-2H3,(H,31,38)/t15-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 533.54 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170314953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).