(1R,10S,13S)-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-carboxylic acid

C17H19N3O7 — CID 169314920

IUPAC(1R,10S,13S)-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-carboxylic acid
SMILESCOC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)O)c(=O)c(O)c2C3=O)C1
InChIInChI=1S/C17H19N3O7/c1-8-3-4-17(5-11(26-2)18-27-17)10-7-19(8)15(23)12-14(22)13(21)9(16(24)25)6-20(10)12/h6,8,10,22H,3-5,7H2,1-2H3,(H,24,25)/t8-,10+,17-/m0/s1
InChIKeyMPIBPYJEJXPZPC-BVMSISANSA-N
MW377.35 g/mol
LogP0.55
Rot. Bonds1

About (1R,10S,13S)-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-carboxylic acid

(1R,10S,13S)-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-carboxylic acid (PubChem CID 169314920) has the molecular formula C17H19N3O7 and a molecular weight of 377.35 g/mol. Its IUPAC name is (1R,10S,13S)-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-carboxylic acid.

Molecular Properties

Compound Name(1R,10S,13S)-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-carboxylic acid
PubChem CID169314920
Molecular FormulaC17H19N3O7
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Name(1R,10S,13S)-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-carboxylic acid
SMILESCOC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)O)c(=O)c(O)c2C3=O)C1
InChIInChI=1S/C17H19N3O7/c1-8-3-4-17(5-11(26-2)18-27-17)10-7-19(8)15(23)12-14(22)13(21)9(16(24)25)6-20(10)12/h6,8,10,22H,3-5,7H2,1-2H3,(H,24,25)/t8-,10+,17-/m0/s1
InChIKeyMPIBPYJEJXPZPC-BVMSISANSA-N
XLogP0.55
TPSA130.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-3'-(trideuteriomethoxy)spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314883
(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
(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,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)-4-[(2,4-difluorophenyl)methylcarbamoyl]-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]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen
CID 176979756
[(1R,10S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-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]-6-yl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate
CID 176979697
(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)-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,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)-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

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13S)-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-carboxylic acid?
The IUPAC name of (1R,10S,13S)-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-carboxylic acid (CID 169314920) is (1R,10S,13S)-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-carboxylic acid.
What is the SMILES notation for (1R,10S,13S)-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-carboxylic acid?
The canonical SMILES for (1R,10S,13S)-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-carboxylic acid is COC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)O)c(=O)c(O)c2C3=O)C1.
What is the InChIKey of (1R,10S,13S)-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-carboxylic acid?
The InChIKey is MPIBPYJEJXPZPC-BVMSISANSA-N. The full InChI is InChI=1S/C17H19N3O7/c1-8-3-4-17(5-11(26-2)18-27-17)10-7-19(8)15(23)12-14(22)13(21)9(16(24)25)6-20(10)12/h6,8,10,22H,3-5,7H2,1-2H3,(H,24,25)/t8-,10+,17-/m0/s1.
What are the key properties of (1R,10S,13S)-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-carboxylic acid?
(1R,10S,13S)-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-carboxylic acid has a molecular weight of 377.35 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,13S)-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-carboxylic acid is sourced from PubChem (CID 169314920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).