cyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate

C20H18BrClFN3O4 — CID 66771065

IUPACcyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
SMILESNC(=O)C1CCn2c1c(C(=O)OCC1CC1)c(Nc1ccc(Br)cc1F)c(Cl)c2=O
InChIInChI=1S/C20H18BrClFN3O4/c21-10-3-4-13(12(23)7-10)25-16-14(20(29)30-8-9-1-2-9)17-11(18(24)27)5-6-26(17)19(28)15(16)22/h3-4,7,9,11,25H,1-2,5-6,8H2,(H2,24,27)
InChIKeyHUSROMSQOUNECA-UHFFFAOYSA-N
MW498.74 g/mol
LogP3.69
Rot. Bonds6

About cyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate

cyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate (PubChem CID 66771065) has the molecular formula C20H18BrClFN3O4 and a molecular weight of 498.74 g/mol. Its IUPAC name is cyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
PubChem CID66771065
Molecular FormulaC20H18BrClFN3O4
Molecular Weight498.74 g/mol
Exact Mass497.02
IUPAC Namecyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
SMILESNC(=O)C1CCn2c1c(C(=O)OCC1CC1)c(Nc1ccc(Br)cc1F)c(Cl)c2=O
InChIInChI=1S/C20H18BrClFN3O4/c21-10-3-4-13(12(23)7-10)25-16-14(20(29)30-8-9-1-2-9)17-11(18(24)27)5-6-26(17)19(28)15(16)22/h3-4,7,9,11,25H,1-2,5-6,8H2,(H2,24,27)
InChIKeyHUSROMSQOUNECA-UHFFFAOYSA-N
XLogP3.69
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.74
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropylmethyl 1-carbamoyl-7-(2-fluoro-4-iodoanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 66771030
cyclopropylmethyl 4-(4-bromo-2-fluoroanilino)-1-carbamoyl-5-[fluoro(methylsulfonyl)methyl]-6-oxopyridine-3-carboxylate
CID 69487927
4-(4-bromo-2-fluoroanilino)-N-(cyclopropylmethoxy)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 11690375
4-(4-bromo-2-fluoroanilino)-1-(cyclopropylmethylsulfonyl)-5-methyl-6-oxopyridine-3-carboxamide
CID 69488552
(3-amino-3-oxopropyl) 7-(4-bromo-2-fluoroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 66771111
4-(4-bromo-2-fluoroanilino)-5-chloro-N-(1-cyclopropylethoxy)-6-oxo-1H-pyridine-3-carboxamide
CID 87855275
8-(4-bromo-2-fluoroanilino)-N-(cyclobutylmethoxy)-2,2-dimethyl-6-oxo-4,9b-dihydro-3aH-[1,3]dioxolo[4,5-a]indolizine-9-carboxamide
CID 76673605
tert-butyl 8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyridine-1-carboxylate
CID 67194720
7-(4-bromo-2-fluoroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carboxamide
CID 71189060
5-(4-bromo-2-fluoroanilino)-6-chloro-3-[(1R)-1,2-dihydroxyethoxy]-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 59334446
8-amino-7-(4-bromo-2-fluoroanilino)-6-methyl-2,3-dihydro-1H-imidazo[1,2-a]pyridin-5-one
CID 70661928
7-(4-bromo-2-fluoroanilino)-6-fluoro-8-(methylamino)-2,3-dihydro-1H-indolizin-5-one
CID 70843615

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The IUPAC name of cyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate (CID 66771065) is cyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate.
What is the SMILES notation for cyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The canonical SMILES for cyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate is NC(=O)C1CCn2c1c(C(=O)OCC1CC1)c(Nc1ccc(Br)cc1F)c(Cl)c2=O.
What is the InChIKey of cyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The InChIKey is HUSROMSQOUNECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClFN3O4/c21-10-3-4-13(12(23)7-10)25-16-14(20(29)30-8-9-1-2-9)17-11(18(24)27)5-6-26(17)19(28)15(16)22/h3-4,7,9,11,25H,1-2,5-6,8H2,(H2,24,27).
What are the key properties of cyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
cyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate has a molecular weight of 498.74 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 7-(4-bromo-2-fluoroanilino)-1-carbamoyl-6-chloro-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate is sourced from PubChem (CID 66771065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).