8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile

C27H23FN6O4 — CID 171034228

IUPAC8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCn1c(=O)c([N+](=O)[O-])c(N2CCN([C@H](c3ccc(F)cc3)c3ccccc3O)CC2)c2nc(C#N)ccc21
InChIInChI=1S/C27H23FN6O4/c1-31-21-11-10-19(16-29)30-23(21)25(26(27(31)36)34(37)38)33-14-12-32(13-15-33)24(17-6-8-18(28)9-7-17)20-4-2-3-5-22(20)35/h2-11,24,35H,12-15H2,1H3/t24-/m1/s1
InChIKeySXEFHRDGRYWIBW-XMMPIXPASA-N
MW514.52 g/mol
LogP3.47
Rot. Bonds5

About 8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 171034228) has the molecular formula C27H23FN6O4 and a molecular weight of 514.52 g/mol. Its IUPAC name is 8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID171034228
Molecular FormulaC27H23FN6O4
Molecular Weight514.52 g/mol
Exact Mass514.18
IUPAC Name8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCn1c(=O)c([N+](=O)[O-])c(N2CCN([C@H](c3ccc(F)cc3)c3ccccc3O)CC2)c2nc(C#N)ccc21
InChIInChI=1S/C27H23FN6O4/c1-31-21-11-10-19(16-29)30-23(21)25(26(27(31)36)34(37)38)33-14-12-32(13-15-33)24(17-6-8-18(28)9-7-17)20-4-2-3-5-22(20)35/h2-11,24,35H,12-15H2,1H3/t24-/m1/s1
InChIKeySXEFHRDGRYWIBW-XMMPIXPASA-N
XLogP3.47
TPSA128.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171034201
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-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
CID 150897870
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
[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
5-methyl-8-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 151107343
8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466189
8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-cyano-N,N,5-trimethyl-6-oxo-1,5-naphthyridine-2-carboxamide
CID 150540665
8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466089
8-[(3R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466256
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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 171034228) is 8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile is Cn1c(=O)c([N+](=O)[O-])c(N2CCN([C@H](c3ccc(F)cc3)c3ccccc3O)CC2)c2nc(C#N)ccc21.
What is the InChIKey of 8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is SXEFHRDGRYWIBW-XMMPIXPASA-N. The full InChI is InChI=1S/C27H23FN6O4/c1-31-21-11-10-19(16-29)30-23(21)25(26(27(31)36)34(37)38)33-14-12-32(13-15-33)24(17-6-8-18(28)9-7-17)20-4-2-3-5-22(20)35/h2-11,24,35H,12-15H2,1H3/t24-/m1/s1.
What are the key properties of 8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 514.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 171034228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).