methyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate

C27H27FN4O4 — CID 69231425

IUPACmethyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(NC(=O)C[C@H](N)Cc3ccccc3F)Cc3cccnc32)cc1
InChIInChI=1S/C27H27FN4O4/c1-36-27(35)18-10-8-17(9-11-18)16-32-25-20(6-4-12-30-25)14-23(26(32)34)31-24(33)15-21(29)13-19-5-2-3-7-22(19)28/h2-12,21,23H,13-16,29H2,1H3,(H,31,33)/t21-,23?/m1/s1
InChIKeyNKNCFGPYZNUKIX-FKHAVUOCSA-N
MW490.54 g/mol
LogP2.54
Rot. Bonds8

About methyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate

methyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate (PubChem CID 69231425) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is methyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate
PubChem CID69231425
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Namemethyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(NC(=O)C[C@H](N)Cc3ccccc3F)Cc3cccnc32)cc1
InChIInChI=1S/C27H27FN4O4/c1-36-27(35)18-10-8-17(9-11-18)16-32-25-20(6-4-12-30-25)14-23(26(32)34)31-24(33)15-21(29)13-19-5-2-3-7-22(19)28/h2-12,21,23H,13-16,29H2,1H3,(H,31,33)/t21-,23?/m1/s1
InChIKeyNKNCFGPYZNUKIX-FKHAVUOCSA-N
XLogP2.54
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate (CID 69231425) is methyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(NC(=O)C[C@H](N)Cc3ccccc3F)Cc3cccnc32)cc1.
What is the InChIKey of methyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate?
The InChIKey is NKNCFGPYZNUKIX-FKHAVUOCSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-36-27(35)18-10-8-17(9-11-18)16-32-25-20(6-4-12-30-25)14-23(26(32)34)31-24(33)15-21(29)13-19-5-2-3-7-22(19)28/h2-12,21,23H,13-16,29H2,1H3,(H,31,33)/t21-,23?/m1/s1.
What are the key properties of methyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate?
methyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate has a molecular weight of 490.54 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 69231425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).