1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine

C27H47N3 — CID 176704009

IUPAC1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine
SMILESCC(C)N1C=CC=CCC1.CC(C)N1CC=CC=CC1.CC(C)N1CCC=CCC1
InChIInChI=1S/C9H17N.2C9H15N/c3*1-9(2)10-7-5-3-4-6-8-10/h3-4,9H,5-8H2,1-2H3;3-5,7,9H,6,8H2,1-2H3;3-6,9H,7-8H2,1-2H3
InChIKeyXWWFRKRWQYLFME-UHFFFAOYSA-N
MW413.69 g/mol
LogP6.04
Rot. Bonds3

About 1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine

1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine (PubChem CID 176704009) has the molecular formula C27H47N3 and a molecular weight of 413.69 g/mol. Its IUPAC name is 1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine
PubChem CID176704009
Molecular FormulaC27H47N3
Molecular Weight413.69 g/mol
Exact Mass413.38
IUPAC Name1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine
SMILESCC(C)N1C=CC=CCC1.CC(C)N1CC=CC=CC1.CC(C)N1CCC=CCC1
InChIInChI=1S/C9H17N.2C9H15N/c3*1-9(2)10-7-5-3-4-6-8-10/h3-4,9H,5-8H2,1-2H3;3-5,7,9H,6,8H2,1-2H3;3-6,9H,7-8H2,1-2H3
InChIKeyXWWFRKRWQYLFME-UHFFFAOYSA-N
XLogP6.04
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.69
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine (CID 176704009) is 1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine is CC(C)N1C=CC=CCC1.CC(C)N1CC=CC=CC1.CC(C)N1CCC=CCC1.
What is the InChIKey of 1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The InChIKey is XWWFRKRWQYLFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.2C9H15N/c3*1-9(2)10-7-5-3-4-6-8-10/h3-4,9H,5-8H2,1-2H3;3-5,7,9H,6,8H2,1-2H3;3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine?
1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine has a molecular weight of 413.69 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 176704009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).