tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate

C28H32ClFN2O5 — CID 59134403

IUPACtert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate
SMILESCc1cc(Cl)[n+]([O-])c2cc3c(cc12)OC(C)(C)[C@H](O)[C@H]3N(CCc1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H32ClFN2O5/c1-16-13-23(29)32(35)21-14-20-22(15-19(16)21)36-28(5,6)25(33)24(20)31(26(34)37-27(2,3)4)12-11-17-7-9-18(30)10-8-17/h7-10,13-15,24-25,33H,11-12H2,1-6H3/t24-,25+/m0/s1
InChIKeyZUNKJRAFQUTVAN-LOSJGSFVSA-N
MW531.02 g/mol
LogP5.63
Rot. Bonds4

About tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate

tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate (PubChem CID 59134403) has the molecular formula C28H32ClFN2O5 and a molecular weight of 531.02 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate
PubChem CID59134403
Molecular FormulaC28H32ClFN2O5
Molecular Weight531.02 g/mol
Exact Mass530.20
IUPAC Nametert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate
SMILESCc1cc(Cl)[n+]([O-])c2cc3c(cc12)OC(C)(C)[C@H](O)[C@H]3N(CCc1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H32ClFN2O5/c1-16-13-23(29)32(35)21-14-20-22(15-19(16)21)36-28(5,6)25(33)24(20)31(26(34)37-27(2,3)4)12-11-17-7-9-18(30)10-8-17/h7-10,13-15,24-25,33H,11-12H2,1-6H3/t24-,25+/m0/s1
InChIKeyZUNKJRAFQUTVAN-LOSJGSFVSA-N
XLogP5.63
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.02
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate (CID 59134403) is tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate is Cc1cc(Cl)[n+]([O-])c2cc3c(cc12)OC(C)(C)[C@H](O)[C@H]3N(CCc1ccc(F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate?
The InChIKey is ZUNKJRAFQUTVAN-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H32ClFN2O5/c1-16-13-23(29)32(35)21-14-20-22(15-19(16)21)36-28(5,6)25(33)24(20)31(26(34)37-27(2,3)4)12-11-17-7-9-18(30)10-8-17/h7-10,13-15,24-25,33H,11-12H2,1-6H3/t24-,25+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate?
tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate has a molecular weight of 531.02 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-7-chloro-3-hydroxy-2,2,9-trimethyl-6-oxido-3,4-dihydropyrano[2,3-g]quinolin-6-ium-4-yl]-N-[2-(4-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 59134403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).