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

C22H21FN6O3 — CID 171034212

IUPAC8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESC[C@@H](c1ccc(F)cc1)N1CCN(c2c([N+](=O)[O-])c(=O)n(C)c3ccc(C#N)nc23)CC1
InChIInChI=1S/C22H21FN6O3/c1-14(15-3-5-16(23)6-4-15)27-9-11-28(12-10-27)20-19-18(8-7-17(13-24)25-19)26(2)22(30)21(20)29(31)32/h3-8,14H,9-12H2,1-2H3/t14-/m0/s1
InChIKeyFRPRHNFLVFLCNB-AWEZNQCLSA-N
MW436.45 g/mol
LogP2.74
Rot. Bonds4

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

8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 171034212) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID171034212
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESC[C@@H](c1ccc(F)cc1)N1CCN(c2c([N+](=O)[O-])c(=O)n(C)c3ccc(C#N)nc23)CC1
InChIInChI=1S/C22H21FN6O3/c1-14(15-3-5-16(23)6-4-15)27-9-11-28(12-10-27)20-19-18(8-7-17(13-24)25-19)26(2)22(30)21(20)29(31)32/h3-8,14H,9-12H2,1-2H3/t14-/m0/s1
InChIKeyFRPRHNFLVFLCNB-AWEZNQCLSA-N
XLogP2.74
TPSA108.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 171034212) is 8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile is C[C@@H](c1ccc(F)cc1)N1CCN(c2c([N+](=O)[O-])c(=O)n(C)c3ccc(C#N)nc23)CC1.
What is the InChIKey of 8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is FRPRHNFLVFLCNB-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-14(15-3-5-16(23)6-4-15)27-9-11-28(12-10-27)20-19-18(8-7-17(13-24)25-19)26(2)22(30)21(20)29(31)32/h3-8,14H,9-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 436.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 171034212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).