[2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C18H20FN5O4 — CID 129046018

IUPAC[2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(N2CC(OCc3cc[nH]c(=O)c3)C2)c1F
InChIInChI=1S/C18H20FN5O4/c19-16-12(10-28-18(26)23-17(20)21)2-1-3-14(16)24-7-13(8-24)27-9-11-4-5-22-15(25)6-11/h1-6,13H,7-10H2,(H,22,25)(H4,20,21,23,26)
InChIKeyRWNCKXDSSWUTIP-UHFFFAOYSA-N
MW389.39 g/mol
LogP0.83
Rot. Bonds6

About [2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 129046018) has the molecular formula C18H20FN5O4 and a molecular weight of 389.39 g/mol. Its IUPAC name is [2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID129046018
Molecular FormulaC18H20FN5O4
Molecular Weight389.39 g/mol
Exact Mass389.15
IUPAC Name[2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(N2CC(OCc3cc[nH]c(=O)c3)C2)c1F
InChIInChI=1S/C18H20FN5O4/c19-16-12(10-28-18(26)23-17(20)21)2-1-3-14(16)24-7-13(8-24)27-9-11-4-5-22-15(25)6-11/h1-6,13H,7-10H2,(H,22,25)(H4,20,21,23,26)
InChIKeyRWNCKXDSSWUTIP-UHFFFAOYSA-N
XLogP0.83
TPSA136.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132756
3-[4-[[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxymethyl]piperidin-1-yl]-1,2-dihydropyridine-6-carboxylic acid
CID 129046049
[3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 146028278
5-[4-[1-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]azetidin-3-yl]oxypiperidin-1-yl]pyridine-2-carboxylic acid
CID 118132722
[N'-[[3-[3-[(2,6-dimethyl-4-pyridinyl)methoxy]azetidin-1-yl]-2-fluorophenyl]methyl]carbamimidoyl]carbamic acid
CID 118237137
[2-fluoro-3-[3-oxo-4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132394
[2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132597
[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate
CID 66546394
[3-[2,5-difluoro-6-[3-(2-fluoroethoxy)azetidin-1-yl]-3-pyridinyl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 153321005
[3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028328
[2-[4-(3-chlorophenyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028355
[5-[6-(3-butoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-6-fluorocyclohexa-1,5-dien-3-yn-1-yl]methyl N-(diaminomethylidene)carbamate
CID 166966506

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 129046018) is [2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1cccc(N2CC(OCc3cc[nH]c(=O)c3)C2)c1F.
What is the InChIKey of [2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is RWNCKXDSSWUTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O4/c19-16-12(10-28-18(26)23-17(20)21)2-1-3-14(16)24-7-13(8-24)27-9-11-4-5-22-15(25)6-11/h1-6,13H,7-10H2,(H,22,25)(H4,20,21,23,26).
What are the key properties of [2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 389.39 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[3-[(2-oxo-1H-pyridin-4-yl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 129046018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).