8-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-7-nitro-6-oxo-5-prop-2-ynyl-1,5-naphthyridine-2-carbonitrile

C24H21FN6O3 — CID 150074249

IUPAC8-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-7-nitro-6-oxo-5-prop-2-ynyl-1,5-naphthyridine-2-carbonitrile
SMILESC#CCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(C)c3ccc(F)cc3)CC2)c2nc(C#N)ccc21
InChIInChI=1S/C24H21FN6O3/c1-3-10-30-20-9-8-19(15-26)27-21(20)22(23(24(30)32)31(33)34)29-13-11-28(12-14-29)16(2)17-4-6-18(25)7-5-17/h1,4-9,16H,10-14H2,2H3
InChIKeyDPXPVMHFPSFNBI-UHFFFAOYSA-N
MW460.47 g/mol
LogP2.83
Rot. Bonds5

About 8-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-7-nitro-6-oxo-5-prop-2-ynyl-1,5-naphthyridine-2-carbonitrile

8-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-7-nitro-6-oxo-5-prop-2-ynyl-1,5-naphthyridine-2-carbonitrile (PubChem CID 150074249) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is 8-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-7-nitro-6-oxo-5-prop-2-ynyl-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-7-nitro-6-oxo-5-prop-2-ynyl-1,5-naphthyridine-2-carbonitrile
PubChem CID150074249
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Name8-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-7-nitro-6-oxo-5-prop-2-ynyl-1,5-naphthyridine-2-carbonitrile
SMILESC#CCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(C)c3ccc(F)cc3)CC2)c2nc(C#N)ccc21
InChIInChI=1S/C24H21FN6O3/c1-3-10-30-20-9-8-19(15-26)27-21(20)22(23(24(30)32)31(33)34)29-13-11-28(12-14-29)16(2)17-4-6-18(25)7-5-17/h1,4-9,16H,10-14H2,2H3
InChIKeyDPXPVMHFPSFNBI-UHFFFAOYSA-N
XLogP2.83
TPSA108.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.83
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-7-nitro-6-oxo-5-prop-2-ynyl-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-7-nitro-6-oxo-5-prop-2-ynyl-1,5-naphthyridine-2-carbonitrile (CID 150074249) is 8-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-7-nitro-6-oxo-5-prop-2-ynyl-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-7-nitro-6-oxo-5-prop-2-ynyl-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-7-nitro-6-oxo-5-prop-2-ynyl-1,5-naphthyridine-2-carbonitrile is C#CCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(C)c3ccc(F)cc3)CC2)c2nc(C#N)ccc21.
What is the InChIKey of 8-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-7-nitro-6-oxo-5-prop-2-ynyl-1,5-naphthyridine-2-carbonitrile?
The InChIKey is DPXPVMHFPSFNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c1-3-10-30-20-9-8-19(15-26)27-21(20)22(23(24(30)32)31(33)34)29-13-11-28(12-14-29)16(2)17-4-6-18(25)7-5-17/h1,4-9,16H,10-14H2,2H3.
What are the key properties of 8-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-7-nitro-6-oxo-5-prop-2-ynyl-1,5-naphthyridine-2-carbonitrile?
8-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-7-nitro-6-oxo-5-prop-2-ynyl-1,5-naphthyridine-2-carbonitrile has a molecular weight of 460.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]-7-nitro-6-oxo-5-prop-2-ynyl-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 150074249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).