6,6-dimethyl-1-quinoxalin-2-ylazepan-4-ol

C16H21N3O — CID 131926984

IUPAC6,6-dimethyl-1-quinoxalin-2-ylazepan-4-ol
SMILESCC1(C)CC(O)CCN(c2cnc3ccccc3n2)C1
InChIInChI=1S/C16H21N3O/c1-16(2)9-12(20)7-8-19(11-16)15-10-17-13-5-3-4-6-14(13)18-15/h3-6,10,12,20H,7-9,11H2,1-2H3
InChIKeyCTQQTLFTBGWMTC-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.62
Rot. Bonds1

About 6,6-dimethyl-1-quinoxalin-2-ylazepan-4-ol

6,6-dimethyl-1-quinoxalin-2-ylazepan-4-ol (PubChem CID 131926984) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 6,6-dimethyl-1-quinoxalin-2-ylazepan-4-ol.

Molecular Properties

Compound Name6,6-dimethyl-1-quinoxalin-2-ylazepan-4-ol
PubChem CID131926984
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name6,6-dimethyl-1-quinoxalin-2-ylazepan-4-ol
SMILESCC1(C)CC(O)CCN(c2cnc3ccccc3n2)C1
InChIInChI=1S/C16H21N3O/c1-16(2)9-12(20)7-8-19(11-16)15-10-17-13-5-3-4-6-14(13)18-15/h3-6,10,12,20H,7-9,11H2,1-2H3
InChIKeyCTQQTLFTBGWMTC-UHFFFAOYSA-N
XLogP2.62
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-quinoxalin-2-ylazepan-4-ol?
The IUPAC name of 6,6-dimethyl-1-quinoxalin-2-ylazepan-4-ol (CID 131926984) is 6,6-dimethyl-1-quinoxalin-2-ylazepan-4-ol.
What is the SMILES notation for 6,6-dimethyl-1-quinoxalin-2-ylazepan-4-ol?
The canonical SMILES for 6,6-dimethyl-1-quinoxalin-2-ylazepan-4-ol is CC1(C)CC(O)CCN(c2cnc3ccccc3n2)C1.
What is the InChIKey of 6,6-dimethyl-1-quinoxalin-2-ylazepan-4-ol?
The InChIKey is CTQQTLFTBGWMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2)9-12(20)7-8-19(11-16)15-10-17-13-5-3-4-6-14(13)18-15/h3-6,10,12,20H,7-9,11H2,1-2H3.
What are the key properties of 6,6-dimethyl-1-quinoxalin-2-ylazepan-4-ol?
6,6-dimethyl-1-quinoxalin-2-ylazepan-4-ol has a molecular weight of 271.36 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-quinoxalin-2-ylazepan-4-ol is sourced from PubChem (CID 131926984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).