4-[3-[2-(azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol

C24H30FN3O3 — CID 137474416

IUPAC4-[3-[2-(azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol
SMILES[H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)c(F)c2)cc1OC(C)(C)C1CNC1
InChIInChI=1S/C24H30FN3O3/c1-24(2,17-13-27-14-17)31-22-11-16(15-6-7-21(29)19(25)9-15)10-20(18(22)12-26)28-23-5-3-4-8-30-23/h6-7,9-12,17,23,26-29H,3-5,8,13-14H2,1-2H3/b26-12+
InChIKeyVVDNTGMQQDDAFU-RPPGKUMJSA-N
MW427.52 g/mol
LogP4.51
Rot. Bonds7

About 4-[3-[2-(azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol

4-[3-[2-(azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol (PubChem CID 137474416) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-[3-[2-(azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[3-[2-(azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol
PubChem CID137474416
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name4-[3-[2-(azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol
SMILES[H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)c(F)c2)cc1OC(C)(C)C1CNC1
InChIInChI=1S/C24H30FN3O3/c1-24(2,17-13-27-14-17)31-22-11-16(15-6-7-21(29)19(25)9-15)10-20(18(22)12-26)28-23-5-3-4-8-30-23/h6-7,9-12,17,23,26-29H,3-5,8,13-14H2,1-2H3/b26-12+
InChIKeyVVDNTGMQQDDAFU-RPPGKUMJSA-N
XLogP4.51
TPSA86.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol?
The IUPAC name of 4-[3-[2-(azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol (CID 137474416) is 4-[3-[2-(azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol.
What is the SMILES notation for 4-[3-[2-(azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol?
The canonical SMILES for 4-[3-[2-(azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol is [H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)c(F)c2)cc1OC(C)(C)C1CNC1.
What is the InChIKey of 4-[3-[2-(azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol?
The InChIKey is VVDNTGMQQDDAFU-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-24(2,17-13-27-14-17)31-22-11-16(15-6-7-21(29)19(25)9-15)10-20(18(22)12-26)28-23-5-3-4-8-30-23/h6-7,9-12,17,23,26-29H,3-5,8,13-14H2,1-2H3/b26-12+.
What are the key properties of 4-[3-[2-(azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol?
4-[3-[2-(azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol has a molecular weight of 427.52 g/mol, XLogP of 4.51, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(azetidin-3-yl)propan-2-yloxy]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]-2-fluorophenol is sourced from PubChem (CID 137474416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).