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

C19H16F2N4O3 — CID 19423819

IUPAC8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESNC1CN(c2c(F)cc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4nc3c2F)C1
InChIInChI=1S/C19H16F2N4O3/c20-13-4-8-3-11-17(26)12(19(27)28)7-25(10-1-2-10)18(11)23-15(8)14(21)16(13)24-5-9(22)6-24/h3-4,7,9-10H,1-2,5-6,22H2,(H,27,28)
InChIKeyWKXHDCOUKJIRQP-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.01
Rot. Bonds3

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

8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (PubChem CID 19423819) has the molecular formula C19H16F2N4O3 and a molecular weight of 386.36 g/mol. Its IUPAC name is 8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
PubChem CID19423819
Molecular FormulaC19H16F2N4O3
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESNC1CN(c2c(F)cc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4nc3c2F)C1
InChIInChI=1S/C19H16F2N4O3/c20-13-4-8-3-11-17(26)12(19(27)28)7-25(10-1-2-10)18(11)23-15(8)14(21)16(13)24-5-9(22)6-24/h3-4,7,9-10H,1-2,5-6,22H2,(H,27,28)
InChIKeyWKXHDCOUKJIRQP-UHFFFAOYSA-N
XLogP2.01
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423815
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
ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
CID 18549164
8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700556
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
7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70383090
8-[(2S,3R)-3-amino-2-methylazetidin-1-yl]-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 67732729
7-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 15713457
7-[(1R,5S,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 22862065
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid
CID 10690991

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The IUPAC name of 8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (CID 19423819) is 8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.
What is the SMILES notation for 8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The canonical SMILES for 8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is NC1CN(c2c(F)cc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4nc3c2F)C1.
What is the InChIKey of 8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The InChIKey is WKXHDCOUKJIRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O3/c20-13-4-8-3-11-17(26)12(19(27)28)7-25(10-1-2-10)18(11)23-15(8)14(21)16(13)24-5-9(22)6-24/h3-4,7,9-10H,1-2,5-6,22H2,(H,27,28).
What are the key properties of 8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid has a molecular weight of 386.36 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 19423819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).