propan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride

C24H30ClF2N3O4 — CID 67311906

IUPACpropan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride
SMILESCOc1c(N2CCCC(=C(F)CN)C2)c(F)cc2c(=O)c(C(=O)OC(C)C)cn(C3CC3)c12.Cl
InChIInChI=1S/C24H29F2N3O4.ClH/c1-13(2)33-24(31)17-12-29(15-6-7-15)20-16(22(17)30)9-18(25)21(23(20)32-3)28-8-4-5-14(11-28)19(26)10-27;/h9,12-13,15H,4-8,10-11,27H2,1-3H3;1H
InChIKeyNEZSGIOZGWKFKV-UHFFFAOYSA-N
MW497.97 g/mol
LogP4.25
Rot. Bonds6

About propan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride

propan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride (PubChem CID 67311906) has the molecular formula C24H30ClF2N3O4 and a molecular weight of 497.97 g/mol. Its IUPAC name is propan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride
PubChem CID67311906
Molecular FormulaC24H30ClF2N3O4
Molecular Weight497.97 g/mol
Exact Mass497.19
IUPAC Namepropan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride
SMILESCOc1c(N2CCCC(=C(F)CN)C2)c(F)cc2c(=O)c(C(=O)OC(C)C)cn(C3CC3)c12.Cl
InChIInChI=1S/C24H29F2N3O4.ClH/c1-13(2)33-24(31)17-12-29(15-6-7-15)20-16(22(17)30)9-18(25)21(23(20)32-3)28-8-4-5-14(11-28)19(26)10-27;/h9,12-13,15H,4-8,10-11,27H2,1-3H3;1H
InChIKeyNEZSGIOZGWKFKV-UHFFFAOYSA-N
XLogP4.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.97
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride
CID 67311806
7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 67311435
[(2E)-2-[1-(3-acetyl-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)piperidin-3-ylidene]-2-fluoroethyl]azanium;methane;hydrochloride
CID 160929163
1-cyclopropyl-7-[(3E)-3-[(5S)-5,9-diamino-1-fluoro-4-oxononylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;dihydrochloride
CID 160803142
1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-(methylamino)-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 58344394
1-cyclopropyl-7-[(3E)-3-[2-[[(2S)-2,6-diaminohexanoyl]amino]-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 67311241
difluoroboranyl 1-cyclopropyl-7-[(3E)-3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59650038
1-cyclopropyl-6-fluoro-7-[(3E)-3-[(5S)-1-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 58344424
1-cyclopropyl-6-fluoro-7-[(3E)-3-[1-fluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 67311891
1-cyclopropyl-6-fluoro-7-[3-[1-fluoro-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]ethylidene]piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 67312476
7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate;2-[(2E)-2-fluoro-2-piperidin-3-ylideneethyl]isoindole-1,3-dione
CID 159459421
7-[3-(1-aminopropan-2-ylidene)piperidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 68520247

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of propan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride (CID 67311906) is propan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for propan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for propan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride is COc1c(N2CCCC(=C(F)CN)C2)c(F)cc2c(=O)c(C(=O)OC(C)C)cn(C3CC3)c12.Cl.
What is the InChIKey of propan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride?
The InChIKey is NEZSGIOZGWKFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O4.ClH/c1-13(2)33-24(31)17-12-29(15-6-7-15)20-16(22(17)30)9-18(25)21(23(20)32-3)28-8-4-5-14(11-28)19(26)10-27;/h9,12-13,15H,4-8,10-11,27H2,1-3H3;1H.
What are the key properties of propan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride?
propan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride has a molecular weight of 497.97 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 67311906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).