ethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate

C30H36FN3O5 — CID 118639958

IUPACethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate
SMILESCCOC(=O)CC1CC(C(=O)N2CCc3nc(OC)ccc3[C@@H]2C(=O)Nc2cc(F)c3c(c2)CCC3(C)C)C1
InChIInChI=1S/C30H36FN3O5/c1-5-39-25(35)14-17-12-19(13-17)29(37)34-11-9-23-21(6-7-24(33-23)38-4)27(34)28(36)32-20-15-18-8-10-30(2,3)26(18)22(31)16-20/h6-7,15-17,19,27H,5,8-14H2,1-4H3,(H,32,36)/t17?,19?,27-/m1/s1
InChIKeyJKRFZEUGSOXSFW-YFZWNRBJSA-N
MW537.63 g/mol
LogP4.50
Rot. Bonds7

About ethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate

ethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate (PubChem CID 118639958) has the molecular formula C30H36FN3O5 and a molecular weight of 537.63 g/mol. Its IUPAC name is ethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate
PubChem CID118639958
Molecular FormulaC30H36FN3O5
Molecular Weight537.63 g/mol
Exact Mass537.26
IUPAC Nameethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate
SMILESCCOC(=O)CC1CC(C(=O)N2CCc3nc(OC)ccc3[C@@H]2C(=O)Nc2cc(F)c3c(c2)CCC3(C)C)C1
InChIInChI=1S/C30H36FN3O5/c1-5-39-25(35)14-17-12-19(13-17)29(37)34-11-9-23-21(6-7-24(33-23)38-4)27(34)28(36)32-20-15-18-8-10-30(2,3)26(18)22(31)16-20/h6-7,15-17,19,27H,5,8-14H2,1-4H3,(H,32,36)/t17?,19?,27-/m1/s1
InChIKeyJKRFZEUGSOXSFW-YFZWNRBJSA-N
XLogP4.50
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.63
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate?
The IUPAC name of ethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate (CID 118639958) is ethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate.
What is the SMILES notation for ethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate?
The canonical SMILES for ethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate is CCOC(=O)CC1CC(C(=O)N2CCc3nc(OC)ccc3[C@@H]2C(=O)Nc2cc(F)c3c(c2)CCC3(C)C)C1.
What is the InChIKey of ethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate?
The InChIKey is JKRFZEUGSOXSFW-YFZWNRBJSA-N. The full InChI is InChI=1S/C30H36FN3O5/c1-5-39-25(35)14-17-12-19(13-17)29(37)34-11-9-23-21(6-7-24(33-23)38-4)27(34)28(36)32-20-15-18-8-10-30(2,3)26(18)22(31)16-20/h6-7,15-17,19,27H,5,8-14H2,1-4H3,(H,32,36)/t17?,19?,27-/m1/s1.
What are the key properties of ethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate?
ethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate has a molecular weight of 537.63 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetate is sourced from PubChem (CID 118639958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).