7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrate;hydrochloride

C16H22ClFN4O4 — CID 70367935

IUPAC7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrate;hydrochloride
SMILESCCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CC[C@H](N)C3)nc21.Cl.O
InChIInChI=1S/C16H19FN4O3.ClH.H2O/c1-3-20-7-10(16(23)24)13(22)11-8(2)12(17)15(19-14(11)20)21-5-4-9(18)6-21;;/h7,9H,3-6,18H2,1-2H3,(H,23,24);1H;1H2/t9-;;/m0../s1
InChIKeyRTXCDFQHACALEN-WWPIYYJJSA-N
MW388.83 g/mol
LogP0.70
Rot. Bonds3

About 7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrate;hydrochloride

7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrate;hydrochloride (PubChem CID 70367935) has the molecular formula C16H22ClFN4O4 and a molecular weight of 388.83 g/mol. Its IUPAC name is 7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrate;hydrochloride
PubChem CID70367935
Molecular FormulaC16H22ClFN4O4
Molecular Weight388.83 g/mol
Exact Mass388.13
IUPAC Name7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrate;hydrochloride
SMILESCCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CC[C@H](N)C3)nc21.Cl.O
InChIInChI=1S/C16H19FN4O3.ClH.H2O/c1-3-20-7-10(16(23)24)13(22)11-8(2)12(17)15(19-14(11)20)21-5-4-9(18)6-21;;/h7,9H,3-6,18H2,1-2H3,(H,23,24);1H;1H2/t9-;;/m0../s1
InChIKeyRTXCDFQHACALEN-WWPIYYJJSA-N
XLogP0.70
TPSA132.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrate;hydrochloride?
The IUPAC name of 7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrate;hydrochloride (CID 70367935) is 7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrate;hydrochloride.
What is the SMILES notation for 7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrate;hydrochloride?
The canonical SMILES for 7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrate;hydrochloride is CCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CC[C@H](N)C3)nc21.Cl.O.
What is the InChIKey of 7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrate;hydrochloride?
The InChIKey is RTXCDFQHACALEN-WWPIYYJJSA-N. The full InChI is InChI=1S/C16H19FN4O3.ClH.H2O/c1-3-20-7-10(16(23)24)13(22)11-8(2)12(17)15(19-14(11)20)21-5-4-9(18)6-21;;/h7,9H,3-6,18H2,1-2H3,(H,23,24);1H;1H2/t9-;;/m0../s1.
What are the key properties of 7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrate;hydrochloride?
7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrate;hydrochloride has a molecular weight of 388.83 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-aminopyrrolidin-1-yl]-1-ethyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrate;hydrochloride is sourced from PubChem (CID 70367935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).