7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde

C15H15N3O2 — CID 169081505

IUPAC7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde
SMILESNc1ccc(-c2ccc3c(c2)CN(C=O)CCO3)cn1
InChIInChI=1S/C15H15N3O2/c16-15-4-2-12(8-17-15)11-1-3-14-13(7-11)9-18(10-19)5-6-20-14/h1-4,7-8,10H,5-6,9H2,(H2,16,17)
InChIKeyUBIDTXQYPYWPPX-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.68
Rot. Bonds2

About 7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde

7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde (PubChem CID 169081505) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde.

Molecular Properties

Compound Name7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde
PubChem CID169081505
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde
SMILESNc1ccc(-c2ccc3c(c2)CN(C=O)CCO3)cn1
InChIInChI=1S/C15H15N3O2/c16-15-4-2-12(8-17-15)11-1-3-14-13(7-11)9-18(10-19)5-6-20-14/h1-4,7-8,10H,5-6,9H2,(H2,16,17)
InChIKeyUBIDTXQYPYWPPX-UHFFFAOYSA-N
XLogP1.68
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde?
The IUPAC name of 7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde (CID 169081505) is 7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde.
What is the SMILES notation for 7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde?
The canonical SMILES for 7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde is Nc1ccc(-c2ccc3c(c2)CN(C=O)CCO3)cn1.
What is the InChIKey of 7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde?
The InChIKey is UBIDTXQYPYWPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c16-15-4-2-12(8-17-15)11-1-3-14-13(7-11)9-18(10-19)5-6-20-14/h1-4,7-8,10H,5-6,9H2,(H2,16,17).
What are the key properties of 7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde?
7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde has a molecular weight of 269.30 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbaldehyde is sourced from PubChem (CID 169081505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).