3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde

C18H14N2O2 — CID 11483142

IUPAC3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde
SMILESO=Cc1cccc(C#Cc2cccc3c2NCCNC3=O)c1
InChIInChI=1S/C18H14N2O2/c21-12-14-4-1-3-13(11-14)7-8-15-5-2-6-16-17(15)19-9-10-20-18(16)22/h1-6,11-12,19H,9-10H2,(H,20,22)
InChIKeyAYFZCKZSKKDIHH-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.05
Rot. Bonds1

About 3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde

3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde (PubChem CID 11483142) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde.

Molecular Properties

Compound Name3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde
PubChem CID11483142
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde
SMILESO=Cc1cccc(C#Cc2cccc3c2NCCNC3=O)c1
InChIInChI=1S/C18H14N2O2/c21-12-14-4-1-3-13(11-14)7-8-15-5-2-6-16-17(15)19-9-10-20-18(16)22/h1-6,11-12,19H,9-10H2,(H,20,22)
InChIKeyAYFZCKZSKKDIHH-UHFFFAOYSA-N
XLogP2.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde?
The IUPAC name of 3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde (CID 11483142) is 3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde.
What is the SMILES notation for 3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde?
The canonical SMILES for 3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde is O=Cc1cccc(C#Cc2cccc3c2NCCNC3=O)c1.
What is the InChIKey of 3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde?
The InChIKey is AYFZCKZSKKDIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c21-12-14-4-1-3-13(11-14)7-8-15-5-2-6-16-17(15)19-9-10-20-18(16)22/h1-6,11-12,19H,9-10H2,(H,20,22).
What are the key properties of 3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde?
3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde has a molecular weight of 290.32 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde is sourced from PubChem (CID 11483142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).