5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-5,6-dihydro-1,3-benzoxazole

C13H18ClN3O — CID 123943079

IUPAC5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-5,6-dihydro-1,3-benzoxazole
SMILESCC1CCN(c2nc3c(o2)=CCC(Cl)C=3)CCN1
InChIInChI=1S/C13H18ClN3O/c1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13/h3,8-10,15H,2,4-7H2,1H3
InChIKeyRLVGBZYRKJOLLX-UHFFFAOYSA-N
MW267.76 g/mol
LogP0.43
Rot. Bonds1

About 5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-5,6-dihydro-1,3-benzoxazole

5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-5,6-dihydro-1,3-benzoxazole (PubChem CID 123943079) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-5,6-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-5,6-dihydro-1,3-benzoxazole
PubChem CID123943079
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-5,6-dihydro-1,3-benzoxazole
SMILESCC1CCN(c2nc3c(o2)=CCC(Cl)C=3)CCN1
InChIInChI=1S/C13H18ClN3O/c1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13/h3,8-10,15H,2,4-7H2,1H3
InChIKeyRLVGBZYRKJOLLX-UHFFFAOYSA-N
XLogP0.43
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-5,6-dihydro-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-5,6-dihydro-1,3-benzoxazole (CID 123943079) is 5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-5,6-dihydro-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-5,6-dihydro-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-5,6-dihydro-1,3-benzoxazole is CC1CCN(c2nc3c(o2)=CCC(Cl)C=3)CCN1.
What is the InChIKey of 5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-5,6-dihydro-1,3-benzoxazole?
The InChIKey is RLVGBZYRKJOLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13/h3,8-10,15H,2,4-7H2,1H3.
What are the key properties of 5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-5,6-dihydro-1,3-benzoxazole?
5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-5,6-dihydro-1,3-benzoxazole has a molecular weight of 267.76 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(5-methyl-1,4-diazepan-1-yl)-5,6-dihydro-1,3-benzoxazole is sourced from PubChem (CID 123943079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).