9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one

C19H24ClFN2O — CID 70753366

IUPAC9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCC1=O)CCN(Cc1ccc(F)cc1Cl)CC2
InChIInChI=1S/C19H24ClFN2O/c1-2-9-23-14-19(6-5-18(23)24)7-10-22(11-8-19)13-15-3-4-16(21)12-17(15)20/h2-4,12H,1,5-11,13-14H2
InChIKeySPHVJYBATQUVRP-UHFFFAOYSA-N
MW350.87 g/mol
LogP3.87
Rot. Bonds4

About 9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one

9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70753366) has the molecular formula C19H24ClFN2O and a molecular weight of 350.87 g/mol. Its IUPAC name is 9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70753366
Molecular FormulaC19H24ClFN2O
Molecular Weight350.87 g/mol
Exact Mass350.16
IUPAC Name9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCC1=O)CCN(Cc1ccc(F)cc1Cl)CC2
InChIInChI=1S/C19H24ClFN2O/c1-2-9-23-14-19(6-5-18(23)24)7-10-22(11-8-19)13-15-3-4-16(21)12-17(15)20/h2-4,12H,1,5-11,13-14H2
InChIKeySPHVJYBATQUVRP-UHFFFAOYSA-N
XLogP3.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97131912
9-[3-(4-fluorophenoxy)propyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 70771163
9-[(3-chloro-2-fluorophenyl)methyl]-2-[(2R)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97148997
2-(3-hydroxypropyl)-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70757156
9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72939168
2-(cyclopropylmethyl)-9-[(2,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70786326
2-cyclopentyl-9-[(5-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70716601
2-[9-[(2-fluorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide
CID 70754294
2-(2-hydroxyethyl)-9-[(3,4,5-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70782130
2-(3-oxo-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-9-yl)-N-(1-phenylethyl)acetamide
CID 70734421
(5S)-2-[(2-chloro-4-fluorophenyl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97145037
9-[(2,3-difluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70781347

Frequently Asked Questions

What is the IUPAC name of 9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one (CID 70753366) is 9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one is C=CCN1CC2(CCC1=O)CCN(Cc1ccc(F)cc1Cl)CC2.
What is the InChIKey of 9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is SPHVJYBATQUVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN2O/c1-2-9-23-14-19(6-5-18(23)24)7-10-22(11-8-19)13-15-3-4-16(21)12-17(15)20/h2-4,12H,1,5-11,13-14H2.
What are the key properties of 9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 350.87 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70753366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).