benzyl 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]cyclobutane-1-carboxylate

C34H36FN3O5 — CID 118622739

About benzyl 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]cyclobutane-1-carboxylate

benzyl 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]cyclobutane-1-carboxylate (PubChem CID 118622739) has the molecular formula C34H36FN3O5 and a molecular weight of 585.68 g/mol. Its IUPAC name is benzyl 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]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 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]cyclobutane-1-carboxylate
• PubChem CID: 118622739
• Molecular Formula: C34H36FN3O5
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.26
• IUPAC Name: benzyl 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]cyclobutane-1-carboxylate
• SMILES: COc1ccc2c(n1)CCN(C(=O)C1CC(C(=O)OCc3ccccc3)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
• InChI: InChI=1S/C34H36FN3O5/c1-34(2)13-11-21-17-24(18-26(35)29(21)34)36-31(39)30-25-9-10-28(42-3)37-27(25)12-14-38(30)32(40)22-15-23(16-22)33(41)43-19-20-7-5-4-6-8-20/h4-10,17-18,22-23,30H,11-16,19H2,1-3H3,(H,36,39)/t22?,23?,30-/m1/s1
• InChIKey: AESYXUPEMDKJIM-GRNKHODPSA-N
• XLogP: 5.29
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 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]cyclobutane-1-carboxylate?

The IUPAC name of benzyl 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]cyclobutane-1-carboxylate (CID 118622739) is benzyl 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]cyclobutane-1-carboxylate.

What is the SMILES notation for benzyl 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]cyclobutane-1-carboxylate?

The canonical SMILES for benzyl 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]cyclobutane-1-carboxylate is COc1ccc2c(n1)CCN(C(=O)C1CC(C(=O)OCc3ccccc3)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C.

What is the InChIKey of benzyl 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]cyclobutane-1-carboxylate?

The InChIKey is AESYXUPEMDKJIM-GRNKHODPSA-N. The full InChI is InChI=1S/C34H36FN3O5/c1-34(2)13-11-21-17-24(18-26(35)29(21)34)36-31(39)30-25-9-10-28(42-3)37-27(25)12-14-38(30)32(40)22-15-23(16-22)33(41)43-19-20-7-5-4-6-8-20/h4-10,17-18,22-23,30H,11-16,19H2,1-3H3,(H,36,39)/t22?,23?,30-/m1/s1.

What are the key properties of benzyl 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]cyclobutane-1-carboxylate?

benzyl 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]cyclobutane-1-carboxylate has a molecular weight of 585.68 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 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]cyclobutane-1-carboxylate is sourced from PubChem (CID 118622739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).