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

C21H28ClFN2O — CID 70707604

IUPAC9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3cc(F)ccc3Cl)CC2)CN1C1CCCC1
InChIInChI=1S/C21H28ClFN2O/c22-19-6-5-17(23)13-16(19)14-24-11-9-21(10-12-24)8-7-20(26)25(15-21)18-3-1-2-4-18/h5-6,13,18H,1-4,7-12,14-15H2
InChIKeyRDAHHRDKCDCXCI-UHFFFAOYSA-N
MW378.92 g/mol
LogP4.63
Rot. Bonds3

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

9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70707604) has the molecular formula C21H28ClFN2O and a molecular weight of 378.92 g/mol. Its IUPAC name is 9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70707604
Molecular FormulaC21H28ClFN2O
Molecular Weight378.92 g/mol
Exact Mass378.19
IUPAC Name9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3cc(F)ccc3Cl)CC2)CN1C1CCCC1
InChIInChI=1S/C21H28ClFN2O/c22-19-6-5-17(23)13-16(19)14-24-11-9-21(10-12-24)8-7-20(26)25(15-21)18-3-1-2-4-18/h5-6,13,18H,1-4,7-12,14-15H2
InChIKeyRDAHHRDKCDCXCI-UHFFFAOYSA-N
XLogP4.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.92
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one (CID 70707604) is 9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(Cc3cc(F)ccc3Cl)CC2)CN1C1CCCC1.
What is the InChIKey of 9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is RDAHHRDKCDCXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN2O/c22-19-6-5-17(23)13-16(19)14-24-11-9-21(10-12-24)8-7-20(26)25(15-21)18-3-1-2-4-18/h5-6,13,18H,1-4,7-12,14-15H2.
What are the key properties of 9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one?
9-[(2-chloro-5-fluorophenyl)methyl]-2-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 378.92 g/mol, XLogP of 4.63, 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-cyclopentyl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70707604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).