4-cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one

C21H26F2N4O — CID 137298753

IUPAC4-cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one
SMILESO=C1N/C(=N\C2CCCC2)C2(CCN(CC3CC3)C2)N1c1cc(F)cc(F)c1
InChIInChI=1S/C21H26F2N4O/c22-15-9-16(23)11-18(10-15)27-20(28)25-19(24-17-3-1-2-4-17)21(27)7-8-26(13-21)12-14-5-6-14/h9-11,14,17H,1-8,12-13H2,(H,24,25,28)
InChIKeySGEKHKZBAZUMDY-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.69
Rot. Bonds4

About 4-cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one

4-cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one (PubChem CID 137298753) has the molecular formula C21H26F2N4O and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name4-cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one
PubChem CID137298753
Molecular FormulaC21H26F2N4O
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name4-cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one
SMILESO=C1N/C(=N\C2CCCC2)C2(CCN(CC3CC3)C2)N1c1cc(F)cc(F)c1
InChIInChI=1S/C21H26F2N4O/c22-15-9-16(23)11-18(10-15)27-20(28)25-19(24-17-3-1-2-4-17)21(27)7-8-26(13-21)12-14-5-6-14/h9-11,14,17H,1-8,12-13H2,(H,24,25,28)
InChIKeySGEKHKZBAZUMDY-UHFFFAOYSA-N
XLogP3.69
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.69
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-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one?
The IUPAC name of 4-cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one (CID 137298753) is 4-cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 4-cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one?
The canonical SMILES for 4-cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one is O=C1N/C(=N\C2CCCC2)C2(CCN(CC3CC3)C2)N1c1cc(F)cc(F)c1.
What is the InChIKey of 4-cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one?
The InChIKey is SGEKHKZBAZUMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O/c22-15-9-16(23)11-18(10-15)27-20(28)25-19(24-17-3-1-2-4-17)21(27)7-8-26(13-21)12-14-5-6-14/h9-11,14,17H,1-8,12-13H2,(H,24,25,28).
What are the key properties of 4-cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one?
4-cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one has a molecular weight of 388.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylimino-7-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-1,3,7-triazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 137298753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).