benzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate

C31H29ClFN3O3 — CID 140837097

IUPACbenzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate
SMILESCc1cc(F)cc(-c2cnc3ccc(Cl)cc3c2N2CC(C3COCCN3C(=O)OCc3ccccc3)C2)c1
InChIInChI=1S/C31H29ClFN3O3/c1-20-11-22(13-25(33)12-20)27-15-34-28-8-7-24(32)14-26(28)30(27)35-16-23(17-35)29-19-38-10-9-36(29)31(37)39-18-21-5-3-2-4-6-21/h2-8,11-15,23,29H,9-10,16-19H2,1H3
InChIKeyCSLJMGVAZMTVIW-UHFFFAOYSA-N
MW546.04 g/mol
LogP6.48
Rot. Bonds5

About benzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate

benzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate (PubChem CID 140837097) has the molecular formula C31H29ClFN3O3 and a molecular weight of 546.04 g/mol. Its IUPAC name is benzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate
PubChem CID140837097
Molecular FormulaC31H29ClFN3O3
Molecular Weight546.04 g/mol
Exact Mass545.19
IUPAC Namebenzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate
SMILESCc1cc(F)cc(-c2cnc3ccc(Cl)cc3c2N2CC(C3COCCN3C(=O)OCc3ccccc3)C2)c1
InChIInChI=1S/C31H29ClFN3O3/c1-20-11-22(13-25(33)12-20)27-15-34-28-8-7-24(32)14-26(28)30(27)35-16-23(17-35)29-19-38-10-9-36(29)31(37)39-18-21-5-3-2-4-6-21/h2-8,11-15,23,29H,9-10,16-19H2,1H3
InChIKeyCSLJMGVAZMTVIW-UHFFFAOYSA-N
XLogP6.48
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.04
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-[6-chloro-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate
CID 140836933
benzyl (3R)-3-(aminomethyl)morpholine-4-carboxylate
CID 91666877
benzyl (4aS,8aS)-6-[(2-chloropyrimidin-5-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 122694974
3,6-difluoro-2-[3-(3-fluoro-5-methylphenyl)-4-[3-(propylaminomethyl)azetidin-1-yl]quinolin-6-yl]phenol
CID 140837134
benzyl (3R)-3-ethynylmorpholine-4-carboxylate
CID 88963201
benzyl N-[1-[2-amino-5-(3-fluoro-5-methylphenyl)-3-(6-formyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 151823347
benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate
CID 87302423
ethyl 3-benzylmorpholine-4-carboxylate
CID 110749949
benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate
CID 104701369
benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 151728416
benzyl 7-(3-fluoro-5-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944919
3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-(morpholin-3-ylmethyl)quinoline-4-carboxamide
CID 137443326

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate?
The IUPAC name of benzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate (CID 140837097) is benzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate.
What is the SMILES notation for benzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate?
The canonical SMILES for benzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate is Cc1cc(F)cc(-c2cnc3ccc(Cl)cc3c2N2CC(C3COCCN3C(=O)OCc3ccccc3)C2)c1.
What is the InChIKey of benzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate?
The InChIKey is CSLJMGVAZMTVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN3O3/c1-20-11-22(13-25(33)12-20)27-15-34-28-8-7-24(32)14-26(28)30(27)35-16-23(17-35)29-19-38-10-9-36(29)31(37)39-18-21-5-3-2-4-6-21/h2-8,11-15,23,29H,9-10,16-19H2,1H3.
What are the key properties of benzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate?
benzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate has a molecular weight of 546.04 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-[6-chloro-3-(3-fluoro-5-methylphenyl)quinolin-4-yl]azetidin-3-yl]morpholine-4-carboxylate is sourced from PubChem (CID 140837097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).