9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine]

C16H27N3O2 — CID 58109979

IUPAC9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine]
SMILESCC(C)c1nc2n(n1)CCC1(CC2(C)C(C)C)OCCO1
InChIInChI=1S/C16H27N3O2/c1-11(2)13-17-14-15(5,12(3)4)10-16(20-8-9-21-16)6-7-19(14)18-13/h11-12H,6-10H2,1-5H3
InChIKeyHRZSDCIKTOCPCE-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.85
Rot. Bonds2

About 9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine]

9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine] (PubChem CID 58109979) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine].

Molecular Properties

Compound Name9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine]
PubChem CID58109979
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine]
SMILESCC(C)c1nc2n(n1)CCC1(CC2(C)C(C)C)OCCO1
InChIInChI=1S/C16H27N3O2/c1-11(2)13-17-14-15(5,12(3)4)10-16(20-8-9-21-16)6-7-19(14)18-13/h11-12H,6-10H2,1-5H3
InChIKeyHRZSDCIKTOCPCE-UHFFFAOYSA-N
XLogP2.85
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine]?
The IUPAC name of 9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine] (CID 58109979) is 9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine].
What is the SMILES notation for 9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine]?
The canonical SMILES for 9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine] is CC(C)c1nc2n(n1)CCC1(CC2(C)C(C)C)OCCO1.
What is the InChIKey of 9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine]?
The InChIKey is HRZSDCIKTOCPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-11(2)13-17-14-15(5,12(3)4)10-16(20-8-9-21-16)6-7-19(14)18-13/h11-12H,6-10H2,1-5H3.
What are the key properties of 9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine]?
9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine] has a molecular weight of 293.41 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-methyl-2',9'-di(propan-2-yl)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine] is sourced from PubChem (CID 58109979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).