(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

C26H28F2N4O5 — CID 170314621

IUPAC(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
SMILESCCC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4c(F)cc(C)cc4F)c(=O)c(O)c2C3=O)C1
InChIInChI=1S/C26H28F2N4O5/c1-4-15-9-26(37-30-15)6-5-14(3)31-12-20(26)32-11-17(22(33)23(34)21(32)25(31)36)24(35)29-10-16-18(27)7-13(2)8-19(16)28/h7-8,11,14,20,34H,4-6,9-10,12H2,1-3H3,(H,29,35)/t14-,20+,26-/m0/s1
InChIKeyNFMKJKINBVFVGV-YMAGALGMSA-N
MW514.53 g/mol
LogP3.17
Rot. Bonds4

About (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

(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 (PubChem CID 170314621) has the molecular formula C26H28F2N4O5 and a molecular weight of 514.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170314621
Molecular FormulaC26H28F2N4O5
Molecular Weight514.53 g/mol
Exact Mass514.20
IUPAC Name(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
SMILESCCC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4c(F)cc(C)cc4F)c(=O)c(O)c2C3=O)C1
InChIInChI=1S/C26H28F2N4O5/c1-4-15-9-26(37-30-15)6-5-14(3)31-12-20(26)32-11-17(22(33)23(34)21(32)25(31)36)24(35)29-10-16-18(27)7-13(2)8-19(16)28/h7-8,11,14,20,34H,4-6,9-10,12H2,1-3H3,(H,29,35)/t14-,20+,26-/m0/s1
InChIKeyNFMKJKINBVFVGV-YMAGALGMSA-N
XLogP3.17
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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]-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,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)-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,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,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 170314681
(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)-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)-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,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)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-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 170314519
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4c(F)cc(C)cc4F)c(=O)c(O)c2C3=O)C1.
What is the InChIKey of (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?
The InChIKey is NFMKJKINBVFVGV-YMAGALGMSA-N. The full InChI is InChI=1S/C26H28F2N4O5/c1-4-15-9-26(37-30-15)6-5-14(3)31-12-20(26)32-11-17(22(33)23(34)21(32)25(31)36)24(35)29-10-16-18(27)7-13(2)8-19(16)28/h7-8,11,14,20,34H,4-6,9-10,12H2,1-3H3,(H,29,35)/t14-,20+,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 514.53 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170314621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).