methyl 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]cyclobutane-1-carboxylate

C29H33FN2O5 — CID 147887180

IUPACmethyl 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]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C(=O)N2CCc3nc(OC)ccc3[C@@H]2C(=O)Cc2cc(F)c3c(c2)CCC3(C)C)C1
InChIInChI=1S/C29H33FN2O5/c1-29(2)9-7-17-11-16(12-21(30)25(17)29)13-23(33)26-20-5-6-24(36-3)31-22(20)8-10-32(26)27(34)18-14-19(15-18)28(35)37-4/h5-6,11-12,18-19,26H,7-10,13-15H2,1-4H3/t18?,19?,26-/m1/s1
InChIKeyIBOHRZLRDMEWQA-LJLLCPEMSA-N
MW508.59 g/mol
LogP3.89
Rot. Bonds6

About methyl 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]cyclobutane-1-carboxylate

methyl 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]cyclobutane-1-carboxylate (PubChem CID 147887180) has the molecular formula C29H33FN2O5 and a molecular weight of 508.59 g/mol. Its IUPAC name is methyl 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]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 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]cyclobutane-1-carboxylate
PubChem CID147887180
Molecular FormulaC29H33FN2O5
Molecular Weight508.59 g/mol
Exact Mass508.24
IUPAC Namemethyl 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]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C(=O)N2CCc3nc(OC)ccc3[C@@H]2C(=O)Cc2cc(F)c3c(c2)CCC3(C)C)C1
InChIInChI=1S/C29H33FN2O5/c1-29(2)9-7-17-11-16(12-21(30)25(17)29)13-23(33)26-20-5-6-24(36-3)31-22(20)8-10-32(26)27(34)18-14-19(15-18)28(35)37-4/h5-6,11-12,18-19,26H,7-10,13-15H2,1-4H3/t18?,19?,26-/m1/s1
InChIKeyIBOHRZLRDMEWQA-LJLLCPEMSA-N
XLogP3.89
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 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]cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]cyclobutane-1-carboxylate?
The IUPAC name of methyl 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]cyclobutane-1-carboxylate (CID 147887180) is methyl 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]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 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]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 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]cyclobutane-1-carboxylate is COC(=O)C1CC(C(=O)N2CCc3nc(OC)ccc3[C@@H]2C(=O)Cc2cc(F)c3c(c2)CCC3(C)C)C1.
What is the InChIKey of methyl 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]cyclobutane-1-carboxylate?
The InChIKey is IBOHRZLRDMEWQA-LJLLCPEMSA-N. The full InChI is InChI=1S/C29H33FN2O5/c1-29(2)9-7-17-11-16(12-21(30)25(17)29)13-23(33)26-20-5-6-24(36-3)31-22(20)8-10-32(26)27(34)18-14-19(15-18)28(35)37-4/h5-6,11-12,18-19,26H,7-10,13-15H2,1-4H3/t18?,19?,26-/m1/s1.
What are the key properties of methyl 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]cyclobutane-1-carboxylate?
methyl 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]cyclobutane-1-carboxylate has a molecular weight of 508.59 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]cyclobutane-1-carboxylate is sourced from PubChem (CID 147887180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).