(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate

C34H37FN2O8 — CID 161272278

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate
SMILESCOc1ccc2c(n1)CCN(C(=O)C1CC(CC(=O)OCc3oc(=O)oc3C)C1)[C@H]2C(=O)Cc1cc(F)c2c(c1)CCC2(C)C
InChIInChI=1S/C34H37FN2O8/c1-18-27(45-33(41)44-18)17-43-29(39)16-19-12-22(13-19)32(40)37-10-8-25-23(5-6-28(36-25)42-4)31(37)26(38)15-20-11-21-7-9-34(2,3)30(21)24(35)14-20/h5-6,11,14,19,22,31H,7-10,12-13,15-17H2,1-4H3/t19?,22?,31-/m1/s1
InChIKeyVDZAXBCIVFOMEL-VLADJXTQSA-N
MW620.67 g/mol
LogP4.71
Rot. Bonds9

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate (PubChem CID 161272278) has the molecular formula C34H37FN2O8 and a molecular weight of 620.67 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate
PubChem CID161272278
Molecular FormulaC34H37FN2O8
Molecular Weight620.67 g/mol
Exact Mass620.25
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate
SMILESCOc1ccc2c(n1)CCN(C(=O)C1CC(CC(=O)OCc3oc(=O)oc3C)C1)[C@H]2C(=O)Cc1cc(F)c2c(c1)CCC2(C)C
InChIInChI=1S/C34H37FN2O8/c1-18-27(45-33(41)44-18)17-43-29(39)16-19-12-22(13-19)32(40)37-10-8-25-23(5-6-28(36-25)42-4)31(37)26(38)15-20-11-21-7-9-34(2,3)30(21)24(35)14-20/h5-6,11,14,19,22,31H,7-10,12-13,15-17H2,1-4H3/t19?,22?,31-/m1/s1
InChIKeyVDZAXBCIVFOMEL-VLADJXTQSA-N
XLogP4.71
TPSA129.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.67
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate (CID 161272278) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate is COc1ccc2c(n1)CCN(C(=O)C1CC(CC(=O)OCc3oc(=O)oc3C)C1)[C@H]2C(=O)Cc1cc(F)c2c(c1)CCC2(C)C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate?
The InChIKey is VDZAXBCIVFOMEL-VLADJXTQSA-N. The full InChI is InChI=1S/C34H37FN2O8/c1-18-27(45-33(41)44-18)17-43-29(39)16-19-12-22(13-19)32(40)37-10-8-25-23(5-6-28(36-25)42-4)31(37)26(38)15-20-11-21-7-9-34(2,3)30(21)24(35)14-20/h5-6,11,14,19,22,31H,7-10,12-13,15-17H2,1-4H3/t19?,22?,31-/m1/s1.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate has a molecular weight of 620.67 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[3-[(5R)-5-[2-(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)acetyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate is sourced from PubChem (CID 161272278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).