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

C20H20F2N4O3 — CID 19423814

IUPAC8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc3cc(F)c(N4CC(CCN)C4)c(F)c3nc21
InChIInChI=1S/C20H20F2N4O3/c1-2-25-9-13(20(28)29)18(27)12-5-11-6-14(21)17(15(22)16(11)24-19(12)25)26-7-10(8-26)3-4-23/h5-6,9-10H,2-4,7-8,23H2,1H3,(H,28,29)
InChIKeySXZSLSDTFNRUDZ-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.33
Rot. Bonds5

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

8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (PubChem CID 19423814) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is 8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
PubChem CID19423814
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc3cc(F)c(N4CC(CCN)C4)c(F)c3nc21
InChIInChI=1S/C20H20F2N4O3/c1-2-25-9-13(20(28)29)18(27)12-5-11-6-14(21)17(15(22)16(11)24-19(12)25)26-7-10(8-26)3-4-23/h5-6,9-10H,2-4,7-8,23H2,1H3,(H,28,29)
InChIKeySXZSLSDTFNRUDZ-UHFFFAOYSA-N
XLogP2.33
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.33
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

8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423819
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
1-cyclopropyl-7,9-difluoro-8-[3-(2-hydroxyethylamino)azetidin-1-yl]-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423815
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
7-(3-amino-3-methylazetidin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10336126
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
1-ethyl-7-fluoro-4-oxo-8-(3-piperazin-1-ylazetidin-1-yl)benzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423706
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 19992246
7-[3-[(1S)-1-aminopropyl]pyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10429791
1-ethyl-6-fluoro-4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 122676814
1-ethyl-6,8-difluoro-7-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839399

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The IUPAC name of 8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (CID 19423814) is 8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.
What is the SMILES notation for 8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The canonical SMILES for 8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc3cc(F)c(N4CC(CCN)C4)c(F)c3nc21.
What is the InChIKey of 8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
The InChIKey is SXZSLSDTFNRUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-2-25-9-13(20(28)29)18(27)12-5-11-6-14(21)17(15(22)16(11)24-19(12)25)26-7-10(8-26)3-4-23/h5-6,9-10H,2-4,7-8,23H2,1H3,(H,28,29).
What are the key properties of 8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?
8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid has a molecular weight of 402.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 19423814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).