[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C19H22FN5O3 — CID 118132756

IUPAC[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESCc1ccc(COC2CN(c3cccc(COC(=O)N=C(N)N)c3F)C2)cn1
InChIInChI=1S/C19H22FN5O3/c1-12-5-6-13(7-23-12)10-27-15-8-25(9-15)16-4-2-3-14(17(16)20)11-28-19(26)24-18(21)22/h2-7,15H,8-11H2,1H3,(H4,21,22,24,26)
InChIKeyGALWTXUELSURNB-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.84
Rot. Bonds6

About [2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 118132756) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is [2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID118132756
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESCc1ccc(COC2CN(c3cccc(COC(=O)N=C(N)N)c3F)C2)cn1
InChIInChI=1S/C19H22FN5O3/c1-12-5-6-13(7-23-12)10-27-15-8-25(9-15)16-4-2-3-14(17(16)20)11-28-19(26)24-18(21)22/h2-7,15H,8-11H2,1H3,(H4,21,22,24,26)
InChIKeyGALWTXUELSURNB-UHFFFAOYSA-N
XLogP1.84
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.84
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 118132756) is [2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate is Cc1ccc(COC2CN(c3cccc(COC(=O)N=C(N)N)c3F)C2)cn1.
What is the InChIKey of [2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is GALWTXUELSURNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-12-5-6-13(7-23-12)10-27-15-8-25(9-15)16-4-2-3-14(17(16)20)11-28-19(26)24-18(21)22/h2-7,15H,8-11H2,1H3,(H4,21,22,24,26).
What are the key properties of [2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 387.42 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[3-[(6-methyl-3-pyridinyl)methoxy]azetidin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 118132756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).