1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

C21H20F2N4O4 — CID 19423815

IUPAC1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2nc3c(F)c(N4CC(NCCO)C4)c(F)cc3cc2c1=O
InChIInChI=1S/C21H20F2N4O4/c22-15-6-10-5-13-19(29)14(21(30)31)9-27(12-1-2-12)20(13)25-17(10)16(23)18(15)26-7-11(8-26)24-3-4-28/h5-6,9,11-12,24,28H,1-4,7-8H2,(H,30,31)
InChIKeySLLVZZABJIMGSN-UHFFFAOYSA-N
MW430.41 g/mol
LogP1.63
Rot. Bonds6

About 1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (PubChem CID 19423815) has the molecular formula C21H20F2N4O4 and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
PubChem CID19423815
Molecular FormulaC21H20F2N4O4
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2nc3c(F)c(N4CC(NCCO)C4)c(F)cc3cc2c1=O
InChIInChI=1S/C21H20F2N4O4/c22-15-6-10-5-13-19(29)14(21(30)31)9-27(12-1-2-12)20(13)25-17(10)16(23)18(15)26-7-11(8-26)24-3-4-28/h5-6,9,11-12,24,28H,1-4,7-8H2,(H,30,31)
InChIKeySLLVZZABJIMGSN-UHFFFAOYSA-N
XLogP1.63
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423819
8-[2-amino-3-(2-hydroxyethyl)azetidin-1-yl]-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 67732770
8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423814
8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700556
8-[3-[4-(2-aminoethyl)anilino]azetidin-1-yl]-7,9-difluoro-1-(2-fluoroethyl)-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423721
ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
CID 18549164
1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid
CID 10455418
7-[3-[(2-aminoacetyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14555586
7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301
1-cyclopropyl-7-[(4E)-3-[(cyclopropylamino)methyl]-4-methoxyiminopyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 127035784
1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride
CID 67837147
1-cyclopropyl-6-fluoro-7-[(1S,5S,6S)-6-hydroxy-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67764507

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (CID 19423815) is 1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2nc3c(F)c(N4CC(NCCO)C4)c(F)cc3cc2c1=O.
What is the InChIKey of 1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The InChIKey is SLLVZZABJIMGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4/c22-15-6-10-5-13-19(29)14(21(30)31)9-27(12-1-2-12)20(13)25-17(10)16(23)18(15)26-7-11(8-26)24-3-4-28/h5-6,9,11-12,24,28H,1-4,7-8H2,(H,30,31).
What are the key properties of 1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid has a molecular weight of 430.41 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 19423815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).