[2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C19H21FN6O3 — CID 118132394

IUPAC[2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(N2CCN(Cc3cccnc3)C(=O)C2)c1F
InChIInChI=1S/C19H21FN6O3/c20-17-14(12-29-19(28)24-18(21)22)4-1-5-15(17)25-7-8-26(16(27)11-25)10-13-3-2-6-23-9-13/h1-6,9H,7-8,10-12H2,(H4,21,22,24,28)
InChIKeyHPIMVYZWLXQXEQ-UHFFFAOYSA-N
MW400.41 g/mol
LogP0.98
Rot. Bonds5

About [2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 118132394) has the molecular formula C19H21FN6O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is [2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID118132394
Molecular FormulaC19H21FN6O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name[2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(N2CCN(Cc3cccnc3)C(=O)C2)c1F
InChIInChI=1S/C19H21FN6O3/c20-17-14(12-29-19(28)24-18(21)22)4-1-5-15(17)25-7-8-26(16(27)11-25)10-13-3-2-6-23-9-13/h1-6,9H,7-8,10-12H2,(H4,21,22,24,28)
InChIKeyHPIMVYZWLXQXEQ-UHFFFAOYSA-N
XLogP0.98
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-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

Related Compounds

[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate
CID 66546394
[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132756
1-[(2-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 56904232
[3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028328
2-pyridin-3-ylethyl N-(diaminomethylidene)carbamate
CID 142116410
[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028290
3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid
CID 129046049
[3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028341
4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-2-one
CID 117013986
[3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028331
3-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 91925976
(4R)-4-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 98324872

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 118132394) is [2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1cccc(N2CCN(Cc3cccnc3)C(=O)C2)c1F.
What is the InChIKey of [2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is HPIMVYZWLXQXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O3/c20-17-14(12-29-19(28)24-18(21)22)4-1-5-15(17)25-7-8-26(16(27)11-25)10-13-3-2-6-23-9-13/h1-6,9H,7-8,10-12H2,(H4,21,22,24,28).
What are the key properties of [2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 400.41 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 118132394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).