4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C30H26F2N6O3 — CID 161254525

IUPAC4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3OC)c3ccc(F)cc3OC)CC1)c(C#N)c(=O)n2C
InChIInChI=1S/C30H26F2N6O3/c1-34-26-10-9-23-27(35-26)29(22(17-33)30(39)36(23)2)38-13-11-37(12-14-38)28(20-7-5-18(31)15-24(20)40-3)21-8-6-19(32)16-25(21)41-4/h5-10,15-16,28H,11-14H2,2-4H3
InChIKeyVBSLADPMNQDHLO-UHFFFAOYSA-N
MW556.57 g/mol
LogP4.56
Rot. Bonds6

About 4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 161254525) has the molecular formula C30H26F2N6O3 and a molecular weight of 556.57 g/mol. Its IUPAC name is 4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID161254525
Molecular FormulaC30H26F2N6O3
Molecular Weight556.57 g/mol
Exact Mass556.20
IUPAC Name4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3OC)c3ccc(F)cc3OC)CC1)c(C#N)c(=O)n2C
InChIInChI=1S/C30H26F2N6O3/c1-34-26-10-9-23-27(35-26)29(22(17-33)30(39)36(23)2)38-13-11-37(12-14-38)28(20-7-5-18(31)15-24(20)40-3)21-8-6-19(32)16-25(21)41-4/h5-10,15-16,28H,11-14H2,2-4H3
InChIKeyVBSLADPMNQDHLO-UHFFFAOYSA-N
XLogP4.56
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 161254525) is 4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(c3ccc(F)cc3OC)c3ccc(F)cc3OC)CC1)c(C#N)c(=O)n2C.
What is the InChIKey of 4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is VBSLADPMNQDHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O3/c1-34-26-10-9-23-27(35-26)29(22(17-33)30(39)36(23)2)38-13-11-37(12-14-38)28(20-7-5-18(31)15-24(20)40-3)21-8-6-19(32)16-25(21)41-4/h5-10,15-16,28H,11-14H2,2-4H3.
What are the key properties of 4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 556.57 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 161254525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).