4-(3-methylazepan-1-yl)-6-propan-2-yl-5H-1,3-diazepine

C15H25N3 — CID 134593266

IUPAC4-(3-methylazepan-1-yl)-6-propan-2-yl-5H-1,3-diazepine
SMILESCC1CCCCN(C2=NC=NC=C(C(C)C)C2)C1
InChIInChI=1S/C15H25N3/c1-12(2)14-8-15(17-11-16-9-14)18-7-5-4-6-13(3)10-18/h9,11-13H,4-8,10H2,1-3H3
InChIKeyNUVSSDQBNYRDRV-UHFFFAOYSA-N
MW247.39 g/mol
LogP3.48
Rot. Bonds1

About 4-(3-methylazepan-1-yl)-6-propan-2-yl-5H-1,3-diazepine

4-(3-methylazepan-1-yl)-6-propan-2-yl-5H-1,3-diazepine (PubChem CID 134593266) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 4-(3-methylazepan-1-yl)-6-propan-2-yl-5H-1,3-diazepine.

Molecular Properties

Compound Name4-(3-methylazepan-1-yl)-6-propan-2-yl-5H-1,3-diazepine
PubChem CID134593266
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name4-(3-methylazepan-1-yl)-6-propan-2-yl-5H-1,3-diazepine
SMILESCC1CCCCN(C2=NC=NC=C(C(C)C)C2)C1
InChIInChI=1S/C15H25N3/c1-12(2)14-8-15(17-11-16-9-14)18-7-5-4-6-13(3)10-18/h9,11-13H,4-8,10H2,1-3H3
InChIKeyNUVSSDQBNYRDRV-UHFFFAOYSA-N
XLogP3.48
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylazepan-1-yl)-6-propan-2-yl-5H-1,3-diazepine?
The IUPAC name of 4-(3-methylazepan-1-yl)-6-propan-2-yl-5H-1,3-diazepine (CID 134593266) is 4-(3-methylazepan-1-yl)-6-propan-2-yl-5H-1,3-diazepine.
What is the SMILES notation for 4-(3-methylazepan-1-yl)-6-propan-2-yl-5H-1,3-diazepine?
The canonical SMILES for 4-(3-methylazepan-1-yl)-6-propan-2-yl-5H-1,3-diazepine is CC1CCCCN(C2=NC=NC=C(C(C)C)C2)C1.
What is the InChIKey of 4-(3-methylazepan-1-yl)-6-propan-2-yl-5H-1,3-diazepine?
The InChIKey is NUVSSDQBNYRDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-12(2)14-8-15(17-11-16-9-14)18-7-5-4-6-13(3)10-18/h9,11-13H,4-8,10H2,1-3H3.
What are the key properties of 4-(3-methylazepan-1-yl)-6-propan-2-yl-5H-1,3-diazepine?
4-(3-methylazepan-1-yl)-6-propan-2-yl-5H-1,3-diazepine has a molecular weight of 247.39 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylazepan-1-yl)-6-propan-2-yl-5H-1,3-diazepine is sourced from PubChem (CID 134593266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).