(3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid

C15H13BrClFN4O5 — CID 138680292

IUPAC(3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2c([N+](=O)[O-])cnc3c(F)c(Br)c(Cl)cc23)[C@H](CO)C1
InChIInChI=1S/C15H13BrClFN4O5/c16-11-9(17)3-8-13(12(11)18)19-4-10(22(26)27)14(8)21-2-1-20(15(24)25)5-7(21)6-23/h3-4,7,23H,1-2,5-6H2,(H,24,25)/t7-/m0/s1
InChIKeySGOLNCYBAKXOTN-ZETCQYMHSA-N
MW463.65 g/mol
LogP2.86
Rot. Bonds3

About (3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid

(3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid (PubChem CID 138680292) has the molecular formula C15H13BrClFN4O5 and a molecular weight of 463.65 g/mol. Its IUPAC name is (3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
PubChem CID138680292
Molecular FormulaC15H13BrClFN4O5
Molecular Weight463.65 g/mol
Exact Mass461.97
IUPAC Name(3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2c([N+](=O)[O-])cnc3c(F)c(Br)c(Cl)cc23)[C@H](CO)C1
InChIInChI=1S/C15H13BrClFN4O5/c16-11-9(17)3-8-13(12(11)18)19-4-10(22(26)27)14(8)21-2-1-20(15(24)25)5-7(21)6-23/h3-4,7,23H,1-2,5-6H2,(H,24,25)/t7-/m0/s1
InChIKeySGOLNCYBAKXOTN-ZETCQYMHSA-N
XLogP2.86
TPSA120.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid
CID 175186418
(1R,5R)-6-(7-bromo-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-2,6-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 174191485
tert-butyl (3R)-4-(3-bromo-4-cyano-5-nitro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171095296
2-[(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)amino]ethyl carbamate
CID 175364771
3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid
CID 175747986
(3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 170428547
benzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 175474086
(2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175748750
(4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone
CID 153475643
(3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175176301
tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 169207570

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid (CID 138680292) is (3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2c([N+](=O)[O-])cnc3c(F)c(Br)c(Cl)cc23)[C@H](CO)C1.
What is the InChIKey of (3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The InChIKey is SGOLNCYBAKXOTN-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H13BrClFN4O5/c16-11-9(17)3-8-13(12(11)18)19-4-10(22(26)27)14(8)21-2-1-20(15(24)25)5-7(21)6-23/h3-4,7,23H,1-2,5-6H2,(H,24,25)/t7-/m0/s1.
What are the key properties of (3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
(3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid has a molecular weight of 463.65 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 138680292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).