6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid

C19H19F2N3O4 — CID 58622388

IUPAC6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid
SMILESN[C@@H](CC(=O)N1CCc2[nH]c(=O)c(C(=O)O)cc2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C19H19F2N3O4/c20-12-1-2-15(21)10(5-12)6-13(22)8-17(25)24-4-3-16-11(9-24)7-14(19(27)28)18(26)23-16/h1-2,5,7,13H,3-4,6,8-9,22H2,(H,23,26)(H,27,28)/t13-/m1/s1
InChIKeyCPIIBDHMRKNUSO-CYBMUJFWSA-N
MW391.37 g/mol
LogP1.20
Rot. Bonds5

About 6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid

6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid (PubChem CID 58622388) has the molecular formula C19H19F2N3O4 and a molecular weight of 391.37 g/mol. Its IUPAC name is 6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid
PubChem CID58622388
Molecular FormulaC19H19F2N3O4
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC Name6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid
SMILESN[C@@H](CC(=O)N1CCc2[nH]c(=O)c(C(=O)O)cc2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C19H19F2N3O4/c20-12-1-2-15(21)10(5-12)6-13(22)8-17(25)24-4-3-16-11(9-24)7-14(19(27)28)18(26)23-16/h1-2,5,7,13H,3-4,6,8-9,22H2,(H,23,26)(H,27,28)/t13-/m1/s1
InChIKeyCPIIBDHMRKNUSO-CYBMUJFWSA-N
XLogP1.20
TPSA116.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid (CID 58622388) is 6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid is N[C@@H](CC(=O)N1CCc2[nH]c(=O)c(C(=O)O)cc2C1)Cc1cc(F)ccc1F.
What is the InChIKey of 6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid?
The InChIKey is CPIIBDHMRKNUSO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19F2N3O4/c20-12-1-2-15(21)10(5-12)6-13(22)8-17(25)24-4-3-16-11(9-24)7-14(19(27)28)18(26)23-16/h1-2,5,7,13H,3-4,6,8-9,22H2,(H,23,26)(H,27,28)/t13-/m1/s1.
What are the key properties of 6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid?
6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid has a molecular weight of 391.37 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 58622388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).