(E)-1-[9-[(3-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-3-en-1-one

C22H31FN2O2 — CID 74237911

IUPAC(E)-1-[9-[(3-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-3-en-1-one
SMILESC/C=C/CC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)C(CO)C1
InChIInChI=1S/C22H31FN2O2/c1-2-3-7-21(27)25-13-10-22(19(16-25)17-26)8-11-24(12-9-22)15-18-5-4-6-20(23)14-18/h2-6,14,19,26H,7-13,15-17H2,1H3/b3-2+
InChIKeyYUNKWCCIXQINNP-NSCUHMNNSA-N
MW374.50 g/mol
LogP3.21
Rot. Bonds5

About (E)-1-[9-[(3-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-3-en-1-one

(E)-1-[9-[(3-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-3-en-1-one (PubChem CID 74237911) has the molecular formula C22H31FN2O2 and a molecular weight of 374.50 g/mol. Its IUPAC name is (E)-1-[9-[(3-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-3-en-1-one.

Molecular Properties

Compound Name(E)-1-[9-[(3-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-3-en-1-one
PubChem CID74237911
Molecular FormulaC22H31FN2O2
Molecular Weight374.50 g/mol
Exact Mass374.24
IUPAC Name(E)-1-[9-[(3-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-3-en-1-one
SMILESC/C=C/CC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)C(CO)C1
InChIInChI=1S/C22H31FN2O2/c1-2-3-7-21(27)25-13-10-22(19(16-25)17-26)8-11-24(12-9-22)15-18-5-4-6-20(23)14-18/h2-6,14,19,26H,7-13,15-17H2,1H3/b3-2+
InChIKeyYUNKWCCIXQINNP-NSCUHMNNSA-N
XLogP3.21
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[9-[(3-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-3-en-1-one?
The IUPAC name of (E)-1-[9-[(3-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-3-en-1-one (CID 74237911) is (E)-1-[9-[(3-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-3-en-1-one.
What is the SMILES notation for (E)-1-[9-[(3-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-3-en-1-one?
The canonical SMILES for (E)-1-[9-[(3-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-3-en-1-one is C/C=C/CC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)C(CO)C1.
What is the InChIKey of (E)-1-[9-[(3-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-3-en-1-one?
The InChIKey is YUNKWCCIXQINNP-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H31FN2O2/c1-2-3-7-21(27)25-13-10-22(19(16-25)17-26)8-11-24(12-9-22)15-18-5-4-6-20(23)14-18/h2-6,14,19,26H,7-13,15-17H2,1H3/b3-2+.
What are the key properties of (E)-1-[9-[(3-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-3-en-1-one?
(E)-1-[9-[(3-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-3-en-1-one has a molecular weight of 374.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[9-[(3-fluorophenyl)methyl]-5-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-3-en-1-one is sourced from PubChem (CID 74237911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).