9-(4-bromophenyl)-2-chloro-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one

C27H28BrClN4O3Si — CID 162426615

IUPAC9-(4-bromophenyl)-2-chloro-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one
SMILESCc1cc(-c2c(-c3ccc(Br)cc3)c3c4cc(Cl)n(COCC[Si](C)(C)C)c4ncc3n(C)c2=O)on1
InChIInChI=1S/C27H28BrClN4O3Si/c1-16-12-21(36-31-16)25-23(17-6-8-18(28)9-7-17)24-19-13-22(29)33(15-35-10-11-37(3,4)5)26(19)30-14-20(24)32(2)27(25)34/h6-9,12-14H,10-11,15H2,1-5H3
InChIKeyXLKOWDMNOIKARO-UHFFFAOYSA-N
MW599.99 g/mol
LogP7.25
Rot. Bonds7

About 9-(4-bromophenyl)-2-chloro-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one

9-(4-bromophenyl)-2-chloro-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one (PubChem CID 162426615) has the molecular formula C27H28BrClN4O3Si and a molecular weight of 599.99 g/mol. Its IUPAC name is 9-(4-bromophenyl)-2-chloro-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one.

Molecular Properties

Compound Name9-(4-bromophenyl)-2-chloro-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one
PubChem CID162426615
Molecular FormulaC27H28BrClN4O3Si
Molecular Weight599.99 g/mol
Exact Mass598.08
IUPAC Name9-(4-bromophenyl)-2-chloro-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one
SMILESCc1cc(-c2c(-c3ccc(Br)cc3)c3c4cc(Cl)n(COCC[Si](C)(C)C)c4ncc3n(C)c2=O)on1
InChIInChI=1S/C27H28BrClN4O3Si/c1-16-12-21(36-31-16)25-23(17-6-8-18(28)9-7-17)24-19-13-22(29)33(15-35-10-11-37(3,4)5)26(19)30-14-20(24)32(2)27(25)34/h6-9,12-14H,10-11,15H2,1-5H3
InChIKeyXLKOWDMNOIKARO-UHFFFAOYSA-N
XLogP7.25
TPSA75.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.99
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-2-chloro-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one?
The IUPAC name of 9-(4-bromophenyl)-2-chloro-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one (CID 162426615) is 9-(4-bromophenyl)-2-chloro-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one.
What is the SMILES notation for 9-(4-bromophenyl)-2-chloro-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one?
The canonical SMILES for 9-(4-bromophenyl)-2-chloro-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one is Cc1cc(-c2c(-c3ccc(Br)cc3)c3c4cc(Cl)n(COCC[Si](C)(C)C)c4ncc3n(C)c2=O)on1.
What is the InChIKey of 9-(4-bromophenyl)-2-chloro-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one?
The InChIKey is XLKOWDMNOIKARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN4O3Si/c1-16-12-21(36-31-16)25-23(17-6-8-18(28)9-7-17)24-19-13-22(29)33(15-35-10-11-37(3,4)5)26(19)30-14-20(24)32(2)27(25)34/h6-9,12-14H,10-11,15H2,1-5H3.
What are the key properties of 9-(4-bromophenyl)-2-chloro-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one?
9-(4-bromophenyl)-2-chloro-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one has a molecular weight of 599.99 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)-2-chloro-6-methyl-8-(3-methyl-1,2-oxazol-5-yl)-3-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-f][1,7]naphthyridin-7-one is sourced from PubChem (CID 162426615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).