[5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate

C23H22F2N4O4 — CID 70418833

IUPAC[5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate
SMILESNc1c(F)c(N2CCNC(c3ccccc3)C2)c(F)c2c1c(=O)c(OC(=O)O)cn2C1CC1
InChIInChI=1S/C23H22F2N4O4/c24-17-19(26)16-20(29(13-6-7-13)11-15(22(16)30)33-23(31)32)18(25)21(17)28-9-8-27-14(10-28)12-4-2-1-3-5-12/h1-5,11,13-14,27H,6-10,26H2,(H,31,32)
InChIKeyIWRPFUBWTUCLIX-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.40
Rot. Bonds4

About [5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate

[5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate (PubChem CID 70418833) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is [5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate
PubChem CID70418833
Molecular FormulaC23H22F2N4O4
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC Name[5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate
SMILESNc1c(F)c(N2CCNC(c3ccccc3)C2)c(F)c2c1c(=O)c(OC(=O)O)cn2C1CC1
InChIInChI=1S/C23H22F2N4O4/c24-17-19(26)16-20(29(13-6-7-13)11-15(22(16)30)33-23(31)32)18(25)21(17)28-9-8-27-14(10-28)12-4-2-1-3-5-12/h1-5,11,13-14,27H,6-10,26H2,(H,31,32)
InChIKeyIWRPFUBWTUCLIX-UHFFFAOYSA-N
XLogP3.40
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67845280
[7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67845279
[7-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67845363
[5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67906277
[5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67553753
[6-chloro-1-cyclopropyl-8-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70412082
5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10571433
[8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70382579
5-amino-1-cyclopropyl-7-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 1398733
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(18F)fluoro-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11618070
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;2-fluoroquinoline
CID 138731605
(7-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70448131

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate?
The IUPAC name of [5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate (CID 70418833) is [5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate is Nc1c(F)c(N2CCNC(c3ccccc3)C2)c(F)c2c1c(=O)c(OC(=O)O)cn2C1CC1.
What is the InChIKey of [5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate?
The InChIKey is IWRPFUBWTUCLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c24-17-19(26)16-20(29(13-6-7-13)11-15(22(16)30)33-23(31)32)18(25)21(17)28-9-8-27-14(10-28)12-4-2-1-3-5-12/h1-5,11,13-14,27H,6-10,26H2,(H,31,32).
What are the key properties of [5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate?
[5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate has a molecular weight of 456.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70418833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).