9-bromo-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-8-(4-methylpentoxy)benzo[c][2,7]naphthyridin-5-one

C27H28BrFN2O3 — CID 123445874

IUPAC9-bromo-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-8-(4-methylpentoxy)benzo[c][2,7]naphthyridin-5-one
SMILESCOc1ccc(Cn2c(=O)c3c(C)nccc3c3cc(Br)c(OCCCC(C)C)c(F)c32)cc1
InChIInChI=1S/C27H28BrFN2O3/c1-16(2)6-5-13-34-26-22(28)14-21-20-11-12-30-17(3)23(20)27(32)31(25(21)24(26)29)15-18-7-9-19(33-4)10-8-18/h7-12,14,16H,5-6,13,15H2,1-4H3
InChIKeyMNAFWCMYEXHFLZ-UHFFFAOYSA-N
MW527.43 g/mol
LogP6.63
Rot. Bonds8

About 9-bromo-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-8-(4-methylpentoxy)benzo[c][2,7]naphthyridin-5-one

9-bromo-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-8-(4-methylpentoxy)benzo[c][2,7]naphthyridin-5-one (PubChem CID 123445874) has the molecular formula C27H28BrFN2O3 and a molecular weight of 527.43 g/mol. Its IUPAC name is 9-bromo-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-8-(4-methylpentoxy)benzo[c][2,7]naphthyridin-5-one.

Molecular Properties

Compound Name9-bromo-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-8-(4-methylpentoxy)benzo[c][2,7]naphthyridin-5-one
PubChem CID123445874
Molecular FormulaC27H28BrFN2O3
Molecular Weight527.43 g/mol
Exact Mass526.13
IUPAC Name9-bromo-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-8-(4-methylpentoxy)benzo[c][2,7]naphthyridin-5-one
SMILESCOc1ccc(Cn2c(=O)c3c(C)nccc3c3cc(Br)c(OCCCC(C)C)c(F)c32)cc1
InChIInChI=1S/C27H28BrFN2O3/c1-16(2)6-5-13-34-26-22(28)14-21-20-11-12-30-17(3)23(20)27(32)31(25(21)24(26)29)15-18-7-9-19(33-4)10-8-18/h7-12,14,16H,5-6,13,15H2,1-4H3
InChIKeyMNAFWCMYEXHFLZ-UHFFFAOYSA-N
XLogP6.63
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-8-(4-methylpentoxy)benzo[c][2,7]naphthyridin-5-one?
The IUPAC name of 9-bromo-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-8-(4-methylpentoxy)benzo[c][2,7]naphthyridin-5-one (CID 123445874) is 9-bromo-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-8-(4-methylpentoxy)benzo[c][2,7]naphthyridin-5-one.
What is the SMILES notation for 9-bromo-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-8-(4-methylpentoxy)benzo[c][2,7]naphthyridin-5-one?
The canonical SMILES for 9-bromo-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-8-(4-methylpentoxy)benzo[c][2,7]naphthyridin-5-one is COc1ccc(Cn2c(=O)c3c(C)nccc3c3cc(Br)c(OCCCC(C)C)c(F)c32)cc1.
What is the InChIKey of 9-bromo-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-8-(4-methylpentoxy)benzo[c][2,7]naphthyridin-5-one?
The InChIKey is MNAFWCMYEXHFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrFN2O3/c1-16(2)6-5-13-34-26-22(28)14-21-20-11-12-30-17(3)23(20)27(32)31(25(21)24(26)29)15-18-7-9-19(33-4)10-8-18/h7-12,14,16H,5-6,13,15H2,1-4H3.
What are the key properties of 9-bromo-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-8-(4-methylpentoxy)benzo[c][2,7]naphthyridin-5-one?
9-bromo-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-8-(4-methylpentoxy)benzo[c][2,7]naphthyridin-5-one has a molecular weight of 527.43 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-8-(4-methylpentoxy)benzo[c][2,7]naphthyridin-5-one is sourced from PubChem (CID 123445874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).