3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one

C26H37N3O3 — CID 133068336

IUPAC3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
SMILESCCCc1cc(C(=O)N2CCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)no1
InChIInChI=1S/C26H37N3O3/c1-4-12-22-18-23(27-32-22)26(31)28-15-10-6-5-7-11-16-29(25(30)17-20(2)3)24-14-9-8-13-21(24)19-28/h8-9,13-14,18,20H,4-7,10-12,15-17,19H2,1-3H3
InChIKeyPOYYMQKEAXCANO-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.61
Rot. Bonds5

About 3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one

3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one (PubChem CID 133068336) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is 3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
PubChem CID133068336
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
SMILESCCCc1cc(C(=O)N2CCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)no1
InChIInChI=1S/C26H37N3O3/c1-4-12-22-18-23(27-32-22)26(31)28-15-10-6-5-7-11-16-29(25(30)17-20(2)3)24-14-9-8-13-21(24)19-28/h8-9,13-14,18,20H,4-7,10-12,15-17,19H2,1-3H3
InChIKeyPOYYMQKEAXCANO-UHFFFAOYSA-N
XLogP5.61
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-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

1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133067465
1-[10-(2,5-dimethylthiophene-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133068060
3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one
CID 133072765
3-methyl-1-[10-(5-methyl-3-pyridin-4-yl-1,2-oxazole-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 110063748
3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 110074411
1-[10-(cyclohexanecarbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133066044
1-[14-fluoro-6-(2-methylpropyl)-10-(5-propyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methoxyethanone
CID 110068650
3-methyl-1-[10-(2-morpholin-4-ylpyrimidine-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 110074401
1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 110074406
1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 110074507
3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 133068338
1-[2-[2-(3-methylbutanoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]-2-oxoethyl]pyrrolidin-2-one
CID 133067744

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one (CID 133068336) is 3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one is CCCc1cc(C(=O)N2CCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)no1.
What is the InChIKey of 3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one?
The InChIKey is POYYMQKEAXCANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-4-12-22-18-23(27-32-22)26(31)28-15-10-6-5-7-11-16-29(25(30)17-20(2)3)24-14-9-8-13-21(24)19-28/h8-9,13-14,18,20H,4-7,10-12,15-17,19H2,1-3H3.
What are the key properties of 3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one?
3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one has a molecular weight of 439.60 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one is sourced from PubChem (CID 133068336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).