6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one

C27H25BrFN5O4 — CID 151052297

IUPAC6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
SMILESCc1ccc(C(c2ccccc2O)N2CCN(c3c([N+](=O)[O-])c(=O)n(C)c4ccc(Br)nc34)CC2)c(F)c1
InChIInChI=1S/C27H25BrFN5O4/c1-16-7-8-17(19(29)15-16)24(18-5-3-4-6-21(18)35)32-11-13-33(14-12-32)25-23-20(9-10-22(28)30-23)31(2)27(36)26(25)34(37)38/h3-10,15,24,35H,11-14H2,1-2H3
InChIKeyMEJPLHUPXAWJOX-UHFFFAOYSA-N
MW582.43 g/mol
LogP4.67
Rot. Bonds5

About 6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one

6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one (PubChem CID 151052297) has the molecular formula C27H25BrFN5O4 and a molecular weight of 582.43 g/mol. Its IUPAC name is 6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
PubChem CID151052297
Molecular FormulaC27H25BrFN5O4
Molecular Weight582.43 g/mol
Exact Mass581.11
IUPAC Name6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
SMILESCc1ccc(C(c2ccccc2O)N2CCN(c3c([N+](=O)[O-])c(=O)n(C)c4ccc(Br)nc34)CC2)c(F)c1
InChIInChI=1S/C27H25BrFN5O4/c1-16-7-8-17(19(29)15-16)24(18-5-3-4-6-21(18)35)32-11-13-33(14-12-32)25-23-20(9-10-22(28)30-23)31(2)27(36)26(25)34(37)38/h3-10,15,24,35H,11-14H2,1-2H3
InChIKeyMEJPLHUPXAWJOX-UHFFFAOYSA-N
XLogP4.67
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171034228
8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171034201
[8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid
CID 170172884
4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
CID 150897870
4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one
CID 159077698
6-bromo-4-[4-[(2-hydroxy-4-methylphenyl)methyl]piperazin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 151789226
4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
CID 175508039
8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171034212
4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 150403546
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,6-dimethyl-3-nitroquinolin-2-one
CID 23543823
methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
CID 153472719
4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one
CID 151175980

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one?
The IUPAC name of 6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one (CID 151052297) is 6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one.
What is the SMILES notation for 6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one?
The canonical SMILES for 6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one is Cc1ccc(C(c2ccccc2O)N2CCN(c3c([N+](=O)[O-])c(=O)n(C)c4ccc(Br)nc34)CC2)c(F)c1.
What is the InChIKey of 6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one?
The InChIKey is MEJPLHUPXAWJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrFN5O4/c1-16-7-8-17(19(29)15-16)24(18-5-3-4-6-21(18)35)32-11-13-33(14-12-32)25-23-20(9-10-22(28)30-23)31(2)27(36)26(25)34(37)38/h3-10,15,24,35H,11-14H2,1-2H3.
What are the key properties of 6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one?
6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one has a molecular weight of 582.43 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one is sourced from PubChem (CID 151052297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).