methyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate

C19H16ClFN2O4 — CID 176656711

IUPACmethyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate
SMILESCOC(=O)c1ccc2c(n1)C1(CCOCC1)C(=O)N2c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H16ClFN2O4/c1-26-17(24)14-4-5-15-16(22-14)19(6-8-27-9-7-19)18(25)23(15)11-2-3-12(20)13(21)10-11/h2-5,10H,6-9H2,1H3
InChIKeyYSXDJIDMXSCIID-UHFFFAOYSA-N
MW390.80 g/mol
LogP3.39
Rot. Bonds2

About methyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate

methyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate (PubChem CID 176656711) has the molecular formula C19H16ClFN2O4 and a molecular weight of 390.80 g/mol. Its IUPAC name is methyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate.

Molecular Properties

Compound Namemethyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate
PubChem CID176656711
Molecular FormulaC19H16ClFN2O4
Molecular Weight390.80 g/mol
Exact Mass390.08
IUPAC Namemethyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate
SMILESCOC(=O)c1ccc2c(n1)C1(CCOCC1)C(=O)N2c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H16ClFN2O4/c1-26-17(24)14-4-5-15-16(22-14)19(6-8-27-9-7-19)18(25)23(15)11-2-3-12(20)13(21)10-11/h2-5,10H,6-9H2,1H3
InChIKeyYSXDJIDMXSCIID-UHFFFAOYSA-N
XLogP3.39
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate with MolForge

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Related Compounds

1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,4'-oxane]-5-carboxamide
CID 176656722
methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
CID 79150154
methyl (5S)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 7460315
methyl 1-(4-chloro-3-fluorophenyl)-3-cyclopentylpyrazolo[4,3-b]pyridine-5-carboxylate
CID 163389803
1-(4-chloro-3-fluorophenyl)-3-ethyl-3-methyl-2H-pyrrolo[3,2-b]pyridine-5-carboxamide
CID 170606516
methyl 6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxylate
CID 70654920
4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one
CID 170606303
methyl 1-[1-(4-chloro-3-fluorophenyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-5-carbonyl]-3,3-dimethylpiperidine-4-carboxylate
CID 170606502
methyl 5-chloro-8-fluoroquinoline-2-carboxylate
CID 102941497
methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 170606436
methyl 7-chloro-8-fluoroquinoline-2-carboxylate
CID 102941458
methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate
CID 160897341

Frequently Asked Questions

What is the IUPAC name of methyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate?
The IUPAC name of methyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate (CID 176656711) is methyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate.
What is the SMILES notation for methyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate?
The canonical SMILES for methyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate is COC(=O)c1ccc2c(n1)C1(CCOCC1)C(=O)N2c1ccc(Cl)c(F)c1.
What is the InChIKey of methyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate?
The InChIKey is YSXDJIDMXSCIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O4/c1-26-17(24)14-4-5-15-16(22-14)19(6-8-27-9-7-19)18(25)23(15)11-2-3-12(20)13(21)10-11/h2-5,10H,6-9H2,1H3.
What are the key properties of methyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate?
methyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate has a molecular weight of 390.80 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-(4-chloro-3-fluorophenyl)-2'-oxospiro[oxane-4,3'-pyrrolo[3,2-b]pyridine]-5'-carboxylate is sourced from PubChem (CID 176656711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).