benzyl (3S,4S)-4-(2-chloroquinolin-8-yl)oxy-3-fluoropiperidine-1-carboxylate

C22H20ClFN2O3 — CID 87149498

IUPACbenzyl (3S,4S)-4-(2-chloroquinolin-8-yl)oxy-3-fluoropiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](Oc2cccc3ccc(Cl)nc23)[C@@H](F)C1
InChIInChI=1S/C22H20ClFN2O3/c23-20-10-9-16-7-4-8-19(21(16)25-20)29-18-11-12-26(13-17(18)24)22(27)28-14-15-5-2-1-3-6-15/h1-10,17-18H,11-14H2/t17-,18-/m0/s1
InChIKeyQSYRUFCRXBYRFU-ROUUACIJSA-N
MW414.86 g/mol
LogP5.02
Rot. Bonds4

About benzyl (3S,4S)-4-(2-chloroquinolin-8-yl)oxy-3-fluoropiperidine-1-carboxylate

benzyl (3S,4S)-4-(2-chloroquinolin-8-yl)oxy-3-fluoropiperidine-1-carboxylate (PubChem CID 87149498) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is benzyl (3S,4S)-4-(2-chloroquinolin-8-yl)oxy-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-4-(2-chloroquinolin-8-yl)oxy-3-fluoropiperidine-1-carboxylate
PubChem CID87149498
Molecular FormulaC22H20ClFN2O3
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC Namebenzyl (3S,4S)-4-(2-chloroquinolin-8-yl)oxy-3-fluoropiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](Oc2cccc3ccc(Cl)nc23)[C@@H](F)C1
InChIInChI=1S/C22H20ClFN2O3/c23-20-10-9-16-7-4-8-19(21(16)25-20)29-18-11-12-26(13-17(18)24)22(27)28-14-15-5-2-1-3-6-15/h1-10,17-18H,11-14H2/t17-,18-/m0/s1
InChIKeyQSYRUFCRXBYRFU-ROUUACIJSA-N
XLogP5.02
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.86
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-Amino-quinolin-8-yloxy)-propyl]-3-(3-chloro-phenyl)-urea
CID 10067783
8-[3-(2-Chlorophenoxy)propoxy]quinoline
CID 2283001
1-(3,5-Dimethylpiperidin-1-yl)-2-(2-methylquinolin-8-yl)oxyethanone
CID 4879089
8-(2,6-Dichlorobenzyloxy)-2-methylquinoline
CID 22113261
8-Quinolyl N-(4-chlorophenyl)carbamate
CID 3669880
8-Quinolyl N-(3-chlorophenyl)carbamate
CID 4167432
8-Quinolyl N-(2-chlorophenyl)carbamate
CID 4179790
5-Chloroquinolin-8-yl morpholine-4-carboxylate
CID 712592
(2-methylquinolin-8-yl) N-methyl-N-(4-methylphenyl)carbamate
CID 4092397
4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine
CID 11517545
2-acridin-4-yloxy-N,N-bis(2-chloroethyl)ethanamine
CID 11661284
3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine
CID 11697307

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-4-(2-chloroquinolin-8-yl)oxy-3-fluoropiperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-4-(2-chloroquinolin-8-yl)oxy-3-fluoropiperidine-1-carboxylate (CID 87149498) is benzyl (3S,4S)-4-(2-chloroquinolin-8-yl)oxy-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-4-(2-chloroquinolin-8-yl)oxy-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-4-(2-chloroquinolin-8-yl)oxy-3-fluoropiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H](Oc2cccc3ccc(Cl)nc23)[C@@H](F)C1.
What is the InChIKey of benzyl (3S,4S)-4-(2-chloroquinolin-8-yl)oxy-3-fluoropiperidine-1-carboxylate?
The InChIKey is QSYRUFCRXBYRFU-ROUUACIJSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c23-20-10-9-16-7-4-8-19(21(16)25-20)29-18-11-12-26(13-17(18)24)22(27)28-14-15-5-2-1-3-6-15/h1-10,17-18H,11-14H2/t17-,18-/m0/s1.
What are the key properties of benzyl (3S,4S)-4-(2-chloroquinolin-8-yl)oxy-3-fluoropiperidine-1-carboxylate?
benzyl (3S,4S)-4-(2-chloroquinolin-8-yl)oxy-3-fluoropiperidine-1-carboxylate has a molecular weight of 414.86 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-4-(2-chloroquinolin-8-yl)oxy-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 87149498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).