4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one

C22H28F2N4O — CID 137298802

IUPAC4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCC2)C2(CCCN(CC3CC3)C2)N1c1cc(F)cc(F)c1
InChIInChI=1S/C22H28F2N4O/c23-16-10-17(24)12-19(11-16)28-21(29)26-20(25-18-4-1-2-5-18)22(28)8-3-9-27(14-22)13-15-6-7-15/h10-12,15,18H,1-9,13-14H2,(H,25,26,29)
InChIKeyQQESPHXIAZHYAQ-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.08
Rot. Bonds4

About 4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one

4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one (PubChem CID 137298802) has the molecular formula C22H28F2N4O and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one
PubChem CID137298802
Molecular FormulaC22H28F2N4O
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one
SMILESO=C1N/C(=N\C2CCCC2)C2(CCCN(CC3CC3)C2)N1c1cc(F)cc(F)c1
InChIInChI=1S/C22H28F2N4O/c23-16-10-17(24)12-19(11-16)28-21(29)26-20(25-18-4-1-2-5-18)22(28)8-3-9-27(14-22)13-15-6-7-15/h10-12,15,18H,1-9,13-14H2,(H,25,26,29)
InChIKeyQQESPHXIAZHYAQ-UHFFFAOYSA-N
XLogP4.08
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one (CID 137298802) is 4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one is O=C1N/C(=N\C2CCCC2)C2(CCCN(CC3CC3)C2)N1c1cc(F)cc(F)c1.
What is the InChIKey of 4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
The InChIKey is QQESPHXIAZHYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O/c23-16-10-17(24)12-19(11-16)28-21(29)26-20(25-18-4-1-2-5-18)22(28)8-3-9-27(14-22)13-15-6-7-15/h10-12,15,18H,1-9,13-14H2,(H,25,26,29).
What are the key properties of 4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one?
4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one has a molecular weight of 402.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylimino-9-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,9-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137298802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).