2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole

C24H34F2N2O — CID 142555440

IUPAC2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole
SMILESCC(C)C1(C)C=Cc2nc(C3(C)CC4(CN3)CC(C)(F)CC(C)(F)C4)oc2C=C1
InChIInChI=1S/C24H34F2N2O/c1-16(2)20(3)9-7-17-18(8-10-20)29-19(28-17)23(6)14-24(15-27-23)12-21(4,25)11-22(5,26)13-24/h7-10,16,27H,11-15H2,1-6H3
InChIKeyQKZAYVYPMZSORO-UHFFFAOYSA-N
MW404.55 g/mol
LogP6.21
Rot. Bonds2

About 2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole

2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole (PubChem CID 142555440) has the molecular formula C24H34F2N2O and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole
PubChem CID142555440
Molecular FormulaC24H34F2N2O
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole
SMILESCC(C)C1(C)C=Cc2nc(C3(C)CC4(CN3)CC(C)(F)CC(C)(F)C4)oc2C=C1
InChIInChI=1S/C24H34F2N2O/c1-16(2)20(3)9-7-17-18(8-10-20)29-19(28-17)23(6)14-24(15-27-23)12-21(4,25)11-22(5,26)13-24/h7-10,16,27H,11-15H2,1-6H3
InChIKeyQKZAYVYPMZSORO-UHFFFAOYSA-N
XLogP6.21
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole?
The IUPAC name of 2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole (CID 142555440) is 2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole.
What is the SMILES notation for 2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole?
The canonical SMILES for 2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole is CC(C)C1(C)C=Cc2nc(C3(C)CC4(CN3)CC(C)(F)CC(C)(F)C4)oc2C=C1.
What is the InChIKey of 2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole?
The InChIKey is QKZAYVYPMZSORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N2O/c1-16(2)20(3)9-7-17-18(8-10-20)29-19(28-17)23(6)14-24(15-27-23)12-21(4,25)11-22(5,26)13-24/h7-10,16,27H,11-15H2,1-6H3.
What are the key properties of 2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole?
2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole has a molecular weight of 404.55 g/mol, XLogP of 6.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,9-difluoro-3,7,9-trimethyl-2-azaspiro[4.5]decan-3-yl)-6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazole is sourced from PubChem (CID 142555440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).