ethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate

C27H27BrFNO4 — CID 142415795

IUPACethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(c(F)c1=O)-c1cc(Br)c(OCc3ccccc3)cc1CC2(C)C(C)C
InChIInChI=1S/C27H27BrFNO4/c1-5-33-26(32)20-14-30-24(23(29)25(20)31)19-12-21(28)22(34-15-17-9-7-6-8-10-17)11-18(19)13-27(30,4)16(2)3/h6-12,14,16H,5,13,15H2,1-4H3
InChIKeyIJKSBZFTGMBVNZ-UHFFFAOYSA-N
MW528.42 g/mol
LogP6.10
Rot. Bonds6

About ethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate

ethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate (PubChem CID 142415795) has the molecular formula C27H27BrFNO4 and a molecular weight of 528.42 g/mol. Its IUPAC name is ethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate
PubChem CID142415795
Molecular FormulaC27H27BrFNO4
Molecular Weight528.42 g/mol
Exact Mass527.11
IUPAC Nameethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(c(F)c1=O)-c1cc(Br)c(OCc3ccccc3)cc1CC2(C)C(C)C
InChIInChI=1S/C27H27BrFNO4/c1-5-33-26(32)20-14-30-24(23(29)25(20)31)19-12-21(28)22(34-15-17-9-7-6-8-10-17)11-18(19)13-27(30,4)16(2)3/h6-12,14,16H,5,13,15H2,1-4H3
InChIKeyIJKSBZFTGMBVNZ-UHFFFAOYSA-N
XLogP6.10
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate with MolForge

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Related Compounds

ethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate
CID 135313512
ethyl 10-methoxy-6,6-dimethyl-2-oxo-9-phenylmethoxy-7H-benzo[a]quinolizine-3-carboxylate
CID 135313905
ethyl 10-(methylamino)-2-oxo-9-phenylmethoxyspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313652
ethyl 1-fluoro-10-formyl-9-hydroxy-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415718
ethyl 2-oxo-9-phenylmethoxy-10-pyrrolidin-1-ylspiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 135313244
ethyl 10-cyclopropyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate
CID 142415751
ethyl 9-(cyclopropylmethoxy)-1-fluoro-10-formyl-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylate
CID 142415692
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
ethyl 6-bromo-4-phenylmethoxypyridine-3-carboxylate
CID 59477910
ethyl 1-(3-hydroxybutan-2-yl)-4-oxo-6-(2-phenylmethoxyphenyl)pyridine-3-carboxylate
CID 158947282
ethyl 6-fluoro-4-oxo-8-phenylmethoxy-1H-quinoline-3-carboxylate
CID 10382679

Frequently Asked Questions

What is the IUPAC name of ethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate (CID 142415795) is ethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(c(F)c1=O)-c1cc(Br)c(OCc3ccccc3)cc1CC2(C)C(C)C.
What is the InChIKey of ethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate?
The InChIKey is IJKSBZFTGMBVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrFNO4/c1-5-33-26(32)20-14-30-24(23(29)25(20)31)19-12-21(28)22(34-15-17-9-7-6-8-10-17)11-18(19)13-27(30,4)16(2)3/h6-12,14,16H,5,13,15H2,1-4H3.
What are the key properties of ethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate?
ethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate has a molecular weight of 528.42 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-bromo-1-fluoro-6-methyl-2-oxo-9-phenylmethoxy-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 142415795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).