[1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol

C22H33FN4O3 — CID 164858315

IUPAC[1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol
SMILESCN(C)c1cc(N2CC(C)(CO)C2)c(F)cc1/C(N)=C/NCC1OCC2(CCC2)O1
InChIInChI=1S/C22H33FN4O3/c1-21(13-28)11-27(12-21)19-8-18(26(2)3)15(7-16(19)23)17(24)9-25-10-20-29-14-22(30-20)5-4-6-22/h7-9,20,25,28H,4-6,10-14,24H2,1-3H3/b17-9-
InChIKeyZHZFXCNDENONCU-MFOYZWKCSA-N
MW420.53 g/mol
LogP1.85
Rot. Bonds7

About [1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol

[1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol (PubChem CID 164858315) has the molecular formula C22H33FN4O3 and a molecular weight of 420.53 g/mol. Its IUPAC name is [1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol
PubChem CID164858315
Molecular FormulaC22H33FN4O3
Molecular Weight420.53 g/mol
Exact Mass420.25
IUPAC Name[1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol
SMILESCN(C)c1cc(N2CC(C)(CO)C2)c(F)cc1/C(N)=C/NCC1OCC2(CCC2)O1
InChIInChI=1S/C22H33FN4O3/c1-21(13-28)11-27(12-21)19-8-18(26(2)3)15(7-16(19)23)17(24)9-25-10-20-29-14-22(30-20)5-4-6-22/h7-9,20,25,28H,4-6,10-14,24H2,1-3H3/b17-9-
InChIKeyZHZFXCNDENONCU-MFOYZWKCSA-N
XLogP1.85
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol?
The IUPAC name of [1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol (CID 164858315) is [1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol.
What is the SMILES notation for [1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol?
The canonical SMILES for [1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol is CN(C)c1cc(N2CC(C)(CO)C2)c(F)cc1/C(N)=C/NCC1OCC2(CCC2)O1.
What is the InChIKey of [1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol?
The InChIKey is ZHZFXCNDENONCU-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H33FN4O3/c1-21(13-28)11-27(12-21)19-8-18(26(2)3)15(7-16(19)23)17(24)9-25-10-20-29-14-22(30-20)5-4-6-22/h7-9,20,25,28H,4-6,10-14,24H2,1-3H3/b17-9-.
What are the key properties of [1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol?
[1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol has a molecular weight of 420.53 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol is sourced from PubChem (CID 164858315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).