9-[(2-chloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

C18H24ClFN2O — CID 70718334

IUPAC9-[(2-chloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCC1=O)CCN(Cc1cc(F)ccc1Cl)CC2
InChIInChI=1S/C18H24ClFN2O/c1-2-22-13-18(6-5-17(22)23)7-9-21(10-8-18)12-14-11-15(20)3-4-16(14)19/h3-4,11H,2,5-10,12-13H2,1H3
InChIKeyHXWRSMDGLKOOOH-UHFFFAOYSA-N
MW338.85 g/mol
LogP3.70
Rot. Bonds3

About 9-[(2-chloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

9-[(2-chloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70718334) has the molecular formula C18H24ClFN2O and a molecular weight of 338.85 g/mol. Its IUPAC name is 9-[(2-chloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(2-chloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70718334
Molecular FormulaC18H24ClFN2O
Molecular Weight338.85 g/mol
Exact Mass338.16
IUPAC Name9-[(2-chloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCC1=O)CCN(Cc1cc(F)ccc1Cl)CC2
InChIInChI=1S/C18H24ClFN2O/c1-2-22-13-18(6-5-17(22)23)7-9-21(10-8-18)12-14-11-15(20)3-4-16(14)19/h3-4,11H,2,5-10,12-13H2,1H3
InChIKeyHXWRSMDGLKOOOH-UHFFFAOYSA-N
XLogP3.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.85
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-chloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(2-chloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one (CID 70718334) is 9-[(2-chloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(2-chloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(2-chloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one is CCN1CC2(CCC1=O)CCN(Cc1cc(F)ccc1Cl)CC2.
What is the InChIKey of 9-[(2-chloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is HXWRSMDGLKOOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O/c1-2-22-13-18(6-5-17(22)23)7-9-21(10-8-18)12-14-11-15(20)3-4-16(14)19/h3-4,11H,2,5-10,12-13H2,1H3.
What are the key properties of 9-[(2-chloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one?
9-[(2-chloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 338.85 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chloro-5-fluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70718334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).