tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate

C18H18ClFN2O2 — CID 146279491

IUPACtert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(-c3c(F)ccnc3Cl)cc2C1
InChIInChI=1S/C18H18ClFN2O2/c1-18(2,3)24-17(23)22-9-12-5-4-11(8-13(12)10-22)15-14(20)6-7-21-16(15)19/h4-8H,9-10H2,1-3H3
InChIKeyICGSOAOUDNGSBT-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.79
Rot. Bonds1

About tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 146279491) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID146279491
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC Nametert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(-c3c(F)ccnc3Cl)cc2C1
InChIInChI=1S/C18H18ClFN2O2/c1-18(2,3)24-17(23)22-9-12-5-4-11(8-13(12)10-22)15-14(20)6-7-21-16(15)19/h4-8H,9-10H2,1-3H3
InChIKeyICGSOAOUDNGSBT-UHFFFAOYSA-N
XLogP4.79
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate
CID 146279490
tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate
CID 146279544
tert-butyl 5-[5-bromo-1-(2-methoxyethyl)imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate
CID 178141351
tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate
CID 86767352
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate
CID 123535754
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 5-[5-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-2-yl]-1,3-dihydroisoindole-2-carboxylate
CID 178141953
tert-butyl 7-(1,7-naphthyridin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 177053071
tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
CID 162424738
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate (CID 146279491) is tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(-c3c(F)ccnc3Cl)cc2C1.
What is the InChIKey of tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ICGSOAOUDNGSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c1-18(2,3)24-17(23)22-9-12-5-4-11(8-13(12)10-22)15-14(20)6-7-21-16(15)19/h4-8H,9-10H2,1-3H3.
What are the key properties of tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 348.81 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 146279491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).