(1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H21N3O2 — CID 175646279

IUPAC(1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3cnc4ccccc4c3)cc(=O)n1C2
InChIInChI=1S/C22H21N3O2/c1-14(26)24-11-15-6-19(13-24)21-8-17(9-22(27)25(21)12-15)18-7-16-4-2-3-5-20(16)23-10-18/h2-5,7-10,15,19H,6,11-13H2,1H3/t15-,19+/m0/s1
InChIKeyPSXVHMOMECNKSF-HNAYVOBHSA-N
MW359.43 g/mol
LogP3.03
Rot. Bonds1

About (1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175646279) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175646279
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3cnc4ccccc4c3)cc(=O)n1C2
InChIInChI=1S/C22H21N3O2/c1-14(26)24-11-15-6-19(13-24)21-8-17(9-22(27)25(21)12-15)18-7-16-4-2-3-5-20(16)23-10-18/h2-5,7-10,15,19H,6,11-13H2,1H3/t15-,19+/m0/s1
InChIKeyPSXVHMOMECNKSF-HNAYVOBHSA-N
XLogP3.03
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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

Launch Full Analysis

Related Compounds

(1R,9S)-11-acetyl-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504729
(1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502529
(1R,9S)-11-acetyl-4-imidazo[1,2-b]pyridazin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176505173
(1R,9S)-11-acetyl-4-(3-methoxy-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641220
(1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504511
(1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502089
(1R,9S)-11-acetyl-4-(2-fluoro-5-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176505848
(1R,9S)-11-(2-methoxypyrimidine-5-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172657933
(1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502028
(1R,9S)-11-acetyl-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176501703
(1R,9S)-11-acetyl-4-(2-chloro-5-fluoro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176507009
(1R,9S)-11-[(2R)-oxolane-2-carbonyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658877

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175646279) is (1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3cnc4ccccc4c3)cc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is PSXVHMOMECNKSF-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-14(26)24-11-15-6-19(13-24)21-8-17(9-22(27)25(21)12-15)18-7-16-4-2-3-5-20(16)23-10-18/h2-5,7-10,15,19H,6,11-13H2,1H3/t15-,19+/m0/s1.
What are the key properties of (1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 359.43 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175646279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).