(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone

C27H21N3O3 — CID 12599630

IUPAC(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1C2C3C(C4C(C21)N4C(=O)c1ccccc1)N3C(=O)c1ccccc1
InChIInChI=1S/C27H21N3O3/c31-25(16-10-4-1-5-11-16)28-19-20(28)22-24(30(22)27(33)18-14-8-3-9-15-18)23-21(19)29(23)26(32)17-12-6-2-7-13-17/h1-15,19-24H
InChIKeyLQQABARYEDPDBG-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.68
Rot. Bonds3

About (6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone

(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone (PubChem CID 12599630) has the molecular formula C27H21N3O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is (6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
PubChem CID12599630
Molecular FormulaC27H21N3O3
Molecular Weight435.48 g/mol
Exact Mass435.16
IUPAC Name(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1C2C3C(C4C(C21)N4C(=O)c1ccccc1)N3C(=O)c1ccccc1
InChIInChI=1S/C27H21N3O3/c31-25(16-10-4-1-5-11-16)28-19-20(28)22-24(30(22)27(33)18-14-8-3-9-15-18)23-21(19)29(23)26(32)17-12-6-2-7-13-17/h1-15,19-24H
InChIKeyLQQABARYEDPDBG-UHFFFAOYSA-N
XLogP2.68
TPSA60.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone?
The IUPAC name of (6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone (CID 12599630) is (6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone.
What is the SMILES notation for (6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone?
The canonical SMILES for (6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone is O=C(c1ccccc1)N1C2C3C(C4C(C21)N4C(=O)c1ccccc1)N3C(=O)c1ccccc1.
What is the InChIKey of (6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone?
The InChIKey is LQQABARYEDPDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3/c31-25(16-10-4-1-5-11-16)28-19-20(28)22-24(30(22)27(33)18-14-8-3-9-15-18)23-21(19)29(23)26(32)17-12-6-2-7-13-17/h1-15,19-24H.
What are the key properties of (6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone?
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone has a molecular weight of 435.48 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone is sourced from PubChem (CID 12599630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).