[8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid

C31H32F2N6O5 — CID 170172884

IUPAC[8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid
SMILESCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2nc(N(C(=O)O)C(C)(C)C)ccc21
InChIInChI=1S/C31H32F2N6O5/c1-31(2,3)38(30(41)42)24-14-13-23-25(34-24)27(28(39(43)44)29(40)35(23)4)37-17-15-36(16-18-37)26(19-5-9-21(32)10-6-19)20-7-11-22(33)12-8-20/h5-14,26H,15-18H2,1-4H3,(H,41,42)
InChIKeyYHHCHACMOHZNOH-UHFFFAOYSA-N
MW606.63 g/mol
LogP5.31
Rot. Bonds6

About [8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid

[8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid (PubChem CID 170172884) has the molecular formula C31H32F2N6O5 and a molecular weight of 606.63 g/mol. Its IUPAC name is [8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid
PubChem CID170172884
Molecular FormulaC31H32F2N6O5
Molecular Weight606.63 g/mol
Exact Mass606.24
IUPAC Name[8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid
SMILESCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2nc(N(C(=O)O)C(C)(C)C)ccc21
InChIInChI=1S/C31H32F2N6O5/c1-31(2,3)38(30(41)42)24-14-13-23-25(34-24)27(28(39(43)44)29(40)35(23)4)37-17-15-36(16-18-37)26(19-5-9-21(32)10-6-19)20-7-11-22(33)12-8-20/h5-14,26H,15-18H2,1-4H3,(H,41,42)
InChIKeyYHHCHACMOHZNOH-UHFFFAOYSA-N
XLogP5.31
TPSA125.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.63
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
CID 150897870
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-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171034212
8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171034201
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
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
4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one
CID 159077698
8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-cyano-N,N,5-trimethyl-6-oxo-1,5-naphthyridine-2-carboxamide
CID 150540665
4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
CID 175508039
4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one
CID 151175980
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-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491654

Frequently Asked Questions

What is the IUPAC name of [8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [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) is [8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid is Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2nc(N(C(=O)O)C(C)(C)C)ccc21.
What is the InChIKey of [8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid?
The InChIKey is YHHCHACMOHZNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O5/c1-31(2,3)38(30(41)42)24-14-13-23-25(34-24)27(28(39(43)44)29(40)35(23)4)37-17-15-36(16-18-37)26(19-5-9-21(32)10-6-19)20-7-11-22(33)12-8-20/h5-14,26H,15-18H2,1-4H3,(H,41,42).
What are the key properties of [8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid?
[8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid has a molecular weight of 606.63 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 170172884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).