[4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate

C22H22FN7O3 — CID 146028959

IUPAC[4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate
SMILESN#Cc1ccc(COC(=O)N=C(N)N)c(F)c1N1CCC2(CC1)CC(=O)Nc1ncccc12
InChIInChI=1S/C22H22FN7O3/c23-17-14(12-33-21(32)29-20(25)26)4-3-13(11-24)18(17)30-8-5-22(6-9-30)10-16(31)28-19-15(22)2-1-7-27-19/h1-4,7H,5-6,8-10,12H2,(H,27,28,31)(H4,25,26,29,32)
InChIKeyMIRZRLWIXUOERP-UHFFFAOYSA-N
MW451.46 g/mol
LogP1.88
Rot. Bonds3

About [4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate

[4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028959) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is [4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028959
Molecular FormulaC22H22FN7O3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Name[4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate
SMILESN#Cc1ccc(COC(=O)N=C(N)N)c(F)c1N1CCC2(CC1)CC(=O)Nc1ncccc12
InChIInChI=1S/C22H22FN7O3/c23-17-14(12-33-21(32)29-20(25)26)4-3-13(11-24)18(17)30-8-5-22(6-9-30)10-16(31)28-19-15(22)2-1-7-27-19/h1-4,7H,5-6,8-10,12H2,(H,27,28,31)(H4,25,26,29,32)
InChIKeyMIRZRLWIXUOERP-UHFFFAOYSA-N
XLogP1.88
TPSA159.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate (CID 146028959) is [4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate is N#Cc1ccc(COC(=O)N=C(N)N)c(F)c1N1CCC2(CC1)CC(=O)Nc1ncccc12.
What is the InChIKey of [4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is MIRZRLWIXUOERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c23-17-14(12-33-21(32)29-20(25)26)4-3-13(11-24)18(17)30-8-5-22(6-9-30)10-16(31)28-19-15(22)2-1-7-27-19/h1-4,7H,5-6,8-10,12H2,(H,27,28,31)(H4,25,26,29,32).
What are the key properties of [4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
[4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 451.46 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-2-fluoro-3-(2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-yl)phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).