1-[[3-(difluoromethoxy)phenyl]methyl]-3-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]-1,3,8-triazaspiro[4.5]decan-2-one

C24H27F2N5O2 — CID 155111629

IUPAC1-[[3-(difluoromethoxy)phenyl]methyl]-3-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC=C(/C=N\N)c1ccc(N2CC3(CCNCC3)N(Cc3cccc(OC(F)F)c3)C2=O)cc1
InChIInChI=1S/C24H27F2N5O2/c1-17(14-29-27)19-5-7-20(8-6-19)30-16-24(9-11-28-12-10-24)31(23(30)32)15-18-3-2-4-21(13-18)33-22(25)26/h2-8,13-14,22,28H,1,9-12,15-16,27H2/b29-14-
InChIKeyIDDVNYNUOKXIDG-NUJZUDFISA-N
MW455.51 g/mol
LogP3.81
Rot. Bonds7

About 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]-1,3,8-triazaspiro[4.5]decan-2-one

1-[[3-(difluoromethoxy)phenyl]methyl]-3-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155111629) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)phenyl]methyl]-3-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID155111629
Molecular FormulaC24H27F2N5O2
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name1-[[3-(difluoromethoxy)phenyl]methyl]-3-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC=C(/C=N\N)c1ccc(N2CC3(CCNCC3)N(Cc3cccc(OC(F)F)c3)C2=O)cc1
InChIInChI=1S/C24H27F2N5O2/c1-17(14-29-27)19-5-7-20(8-6-19)30-16-24(9-11-28-12-10-24)31(23(30)32)15-18-3-2-4-21(13-18)33-22(25)26/h2-8,13-14,22,28H,1,9-12,15-16,27H2/b29-14-
InChIKeyIDDVNYNUOKXIDG-NUJZUDFISA-N
XLogP3.81
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 155111629) is 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is C=C(/C=N\N)c1ccc(N2CC3(CCNCC3)N(Cc3cccc(OC(F)F)c3)C2=O)cc1.
What is the InChIKey of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is IDDVNYNUOKXIDG-NUJZUDFISA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-17(14-29-27)19-5-7-20(8-6-19)30-16-24(9-11-28-12-10-24)31(23(30)32)15-18-3-2-4-21(13-18)33-22(25)26/h2-8,13-14,22,28H,1,9-12,15-16,27H2/b29-14-.
What are the key properties of 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]-1,3,8-triazaspiro[4.5]decan-2-one?
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 455.51 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)phenyl]methyl]-3-[4-[(3Z)-3-hydrazinylideneprop-1-en-2-yl]phenyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155111629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).