1,7-dimethyl-3-methylidene-2-(oxan-2-yl)diazepine

C13H20N2O — CID 166930963

IUPAC1,7-dimethyl-3-methylidene-2-(oxan-2-yl)diazepine
SMILESC=C1C=CC=C(C)N(C)N1C1CCCCO1
InChIInChI=1S/C13H20N2O/c1-11-7-6-8-12(2)15(14(11)3)13-9-4-5-10-16-13/h6-8,13H,2,4-5,9-10H2,1,3H3
InChIKeyGOBAEEKNFVMHGF-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.65
Rot. Bonds1

About 1,7-dimethyl-3-methylidene-2-(oxan-2-yl)diazepine

1,7-dimethyl-3-methylidene-2-(oxan-2-yl)diazepine (PubChem CID 166930963) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1,7-dimethyl-3-methylidene-2-(oxan-2-yl)diazepine.

Molecular Properties

Compound Name1,7-dimethyl-3-methylidene-2-(oxan-2-yl)diazepine
PubChem CID166930963
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1,7-dimethyl-3-methylidene-2-(oxan-2-yl)diazepine
SMILESC=C1C=CC=C(C)N(C)N1C1CCCCO1
InChIInChI=1S/C13H20N2O/c1-11-7-6-8-12(2)15(14(11)3)13-9-4-5-10-16-13/h6-8,13H,2,4-5,9-10H2,1,3H3
InChIKeyGOBAEEKNFVMHGF-UHFFFAOYSA-N
XLogP2.65
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3-methylidene-2-(oxan-2-yl)diazepine?
The IUPAC name of 1,7-dimethyl-3-methylidene-2-(oxan-2-yl)diazepine (CID 166930963) is 1,7-dimethyl-3-methylidene-2-(oxan-2-yl)diazepine.
What is the SMILES notation for 1,7-dimethyl-3-methylidene-2-(oxan-2-yl)diazepine?
The canonical SMILES for 1,7-dimethyl-3-methylidene-2-(oxan-2-yl)diazepine is C=C1C=CC=C(C)N(C)N1C1CCCCO1.
What is the InChIKey of 1,7-dimethyl-3-methylidene-2-(oxan-2-yl)diazepine?
The InChIKey is GOBAEEKNFVMHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-11-7-6-8-12(2)15(14(11)3)13-9-4-5-10-16-13/h6-8,13H,2,4-5,9-10H2,1,3H3.
What are the key properties of 1,7-dimethyl-3-methylidene-2-(oxan-2-yl)diazepine?
1,7-dimethyl-3-methylidene-2-(oxan-2-yl)diazepine has a molecular weight of 220.32 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3-methylidene-2-(oxan-2-yl)diazepine is sourced from PubChem (CID 166930963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).