benzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride

C25H27ClF2N2O6 — CID 66733819

IUPACbenzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride
SMILESCCn1cc(C(=O)OCc2ccccc2)c(=O)c2cc(F)c(F)c(OC[C@@H]3C[C@@](O)(CO)CN3)c21.Cl
InChIInChI=1S/C25H26F2N2O6.ClH/c1-2-29-10-18(24(32)35-11-15-6-4-3-5-7-15)22(31)17-8-19(26)20(27)23(21(17)29)34-12-16-9-25(33,14-30)13-28-16;/h3-8,10,16,28,30,33H,2,9,11-14H2,1H3;1H/t16-,25-;/m0./s1
InChIKeyOIDYWGHMNNCBAI-DQPYHVQVSA-N
MW524.95 g/mol
LogP2.54
Rot. Bonds8

About benzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride

benzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride (PubChem CID 66733819) has the molecular formula C25H27ClF2N2O6 and a molecular weight of 524.95 g/mol. Its IUPAC name is benzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride
PubChem CID66733819
Molecular FormulaC25H27ClF2N2O6
Molecular Weight524.95 g/mol
Exact Mass524.15
IUPAC Namebenzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride
SMILESCCn1cc(C(=O)OCc2ccccc2)c(=O)c2cc(F)c(F)c(OC[C@@H]3C[C@@](O)(CO)CN3)c21.Cl
InChIInChI=1S/C25H26F2N2O6.ClH/c1-2-29-10-18(24(32)35-11-15-6-4-3-5-7-15)22(31)17-8-19(26)20(27)23(21(17)29)34-12-16-9-25(33,14-30)13-28-16;/h3-8,10,16,28,30,33H,2,9,11-14H2,1H3;1H/t16-,25-;/m0./s1
InChIKeyOIDYWGHMNNCBAI-DQPYHVQVSA-N
XLogP2.54
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.95
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate
CID 19853338
ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate
CID 139603816
cyclopropyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 68801881
cyclopropyl 1-ethyl-6,7-difluoro-8-(2-morpholin-3-ylethoxy)-4-oxoquinoline-3-carboxylate
CID 67042838
difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 57131028
ethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate
CID 66600271
(4-fluorophenyl)methyl 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 974021
7-(benzylamino)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 66650297
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539
ethyl 7-fluoro-10-oxo-6-[1-(phenylmethoxycarbonylamino)cyclopropyl]spiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopropane]-11-carboxylate
CID 10074388
1-ethyl-6-fluoro-4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 122676814

Frequently Asked Questions

What is the IUPAC name of benzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of benzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride (CID 66733819) is benzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for benzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride is CCn1cc(C(=O)OCc2ccccc2)c(=O)c2cc(F)c(F)c(OC[C@@H]3C[C@@](O)(CO)CN3)c21.Cl.
What is the InChIKey of benzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride?
The InChIKey is OIDYWGHMNNCBAI-DQPYHVQVSA-N. The full InChI is InChI=1S/C25H26F2N2O6.ClH/c1-2-29-10-18(24(32)35-11-15-6-4-3-5-7-15)22(31)17-8-19(26)20(27)23(21(17)29)34-12-16-9-25(33,14-30)13-28-16;/h3-8,10,16,28,30,33H,2,9,11-14H2,1H3;1H/t16-,25-;/m0./s1.
What are the key properties of benzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride?
benzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride has a molecular weight of 524.95 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-ethyl-6,7-difluoro-8-[[(2S,4S)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-2-yl]methoxy]-4-oxoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 66733819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).