methyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate

C24H21ClFN3O6 — CID 76532215

IUPACmethyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate
SMILESCOC(=O)c1c(Cl)cccc1-c1ccc(C(C)NC(=O)C2(NC(=O)c3ccno3)COC2)c(F)c1
InChIInChI=1S/C24H21ClFN3O6/c1-13(28-23(32)24(11-34-12-24)29-21(30)19-8-9-27-35-19)15-7-6-14(10-18(15)26)16-4-3-5-17(25)20(16)22(31)33-2/h3-10,13H,11-12H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyDTMIQGWAUKXLMT-UHFFFAOYSA-N
MW501.90 g/mol
LogP3.30
Rot. Bonds7

About methyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate

methyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate (PubChem CID 76532215) has the molecular formula C24H21ClFN3O6 and a molecular weight of 501.90 g/mol. Its IUPAC name is methyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate
PubChem CID76532215
Molecular FormulaC24H21ClFN3O6
Molecular Weight501.90 g/mol
Exact Mass501.11
IUPAC Namemethyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate
SMILESCOC(=O)c1c(Cl)cccc1-c1ccc(C(C)NC(=O)C2(NC(=O)c3ccno3)COC2)c(F)c1
InChIInChI=1S/C24H21ClFN3O6/c1-13(28-23(32)24(11-34-12-24)29-21(30)19-8-9-27-35-19)15-7-6-14(10-18(15)26)16-4-3-5-17(25)20(16)22(31)33-2/h3-10,13H,11-12H2,1-2H3,(H,28,32)(H,29,30)
InChIKeyDTMIQGWAUKXLMT-UHFFFAOYSA-N
XLogP3.30
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.90
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate with MolForge

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Related Compounds

methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate;molecular hydrogen
CID 158633917
N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 57383098
[3-[[(1R)-1-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]carbamic acid
CID 151901770
N-[3-[[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 57382796
N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide
CID 57382922
N-[3-[2-[4-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-fluorophenyl]ethylcarbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 123626342
N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyridine-3-carboxamide
CID 57382967
methyl 2-fluoro-6-[3-fluoro-4-[(1S)-1-[8-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)octanoylamino]ethyl]phenyl]benzoate
CID 11519620
methyl 3-chloro-4-[1-[[1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]cyclopropanecarbonyl]amino]ethyl]benzoate
CID 68727718
tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate
CID 90739985
N-[1-[[(1R)-1-[5-(3,5-dichloro-2-ethoxyphenyl)-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 11318641
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate?
The IUPAC name of methyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate (CID 76532215) is methyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate?
The canonical SMILES for methyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate is COC(=O)c1c(Cl)cccc1-c1ccc(C(C)NC(=O)C2(NC(=O)c3ccno3)COC2)c(F)c1.
What is the InChIKey of methyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate?
The InChIKey is DTMIQGWAUKXLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O6/c1-13(28-23(32)24(11-34-12-24)29-21(30)19-8-9-27-35-19)15-7-6-14(10-18(15)26)16-4-3-5-17(25)20(16)22(31)33-2/h3-10,13H,11-12H2,1-2H3,(H,28,32)(H,29,30).
What are the key properties of methyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate?
methyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate has a molecular weight of 501.90 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[3-fluoro-4-[1-[[3-(1,2-oxazole-5-carbonylamino)oxetane-3-carbonyl]amino]ethyl]phenyl]benzoate is sourced from PubChem (CID 76532215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).