4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one

C16H21NO4 — CID 171979832

IUPAC4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one
SMILESCC(=O)CCN1CC(C)(O)C2(O)CC1c1ccccc1O2
InChIInChI=1S/C16H21NO4/c1-11(18)7-8-17-10-15(2,19)16(20)9-13(17)12-5-3-4-6-14(12)21-16/h3-6,13,19-20H,7-10H2,1-2H3
InChIKeyUFDBGOHAROAVEK-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.24
Rot. Bonds3

About 4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one

4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one (PubChem CID 171979832) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one.

Molecular Properties

Compound Name4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one
PubChem CID171979832
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one
SMILESCC(=O)CCN1CC(C)(O)C2(O)CC1c1ccccc1O2
InChIInChI=1S/C16H21NO4/c1-11(18)7-8-17-10-15(2,19)16(20)9-13(17)12-5-3-4-6-14(12)21-16/h3-6,13,19-20H,7-10H2,1-2H3
InChIKeyUFDBGOHAROAVEK-UHFFFAOYSA-N
XLogP1.24
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-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

4-(2-phenylaziridin-1-yl)butan-2-one
CID 561043
2,2-dimethyl-1-(9-methyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)propan-1-one
CID 174215265
4-amino-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide;hydrochloride
CID 119331773
methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate
CID 81137020
(1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 668028
2-ethyl-N,2-dimethyl-3,4-dihydrochromen-4-amine
CID 82462113
(1R,9S,12R)-10-(3-hydroxypropyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429223
(1R,9S,12S)-10-methyl-11-oxo-9-phenyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 99643225
2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]oxyacetamide
CID 112673304
10-methyl-11-oxo-9-phenyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 3586768
4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one
CID 132649789
(1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 50897916

Frequently Asked Questions

What is the IUPAC name of 4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one?
The IUPAC name of 4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one (CID 171979832) is 4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one.
What is the SMILES notation for 4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one?
The canonical SMILES for 4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one is CC(=O)CCN1CC(C)(O)C2(O)CC1c1ccccc1O2.
What is the InChIKey of 4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one?
The InChIKey is UFDBGOHAROAVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(18)7-8-17-10-15(2,19)16(20)9-13(17)12-5-3-4-6-14(12)21-16/h3-6,13,19-20H,7-10H2,1-2H3.
What are the key properties of 4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one?
4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one has a molecular weight of 291.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,10-dihydroxy-10-methyl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)butan-2-one is sourced from PubChem (CID 171979832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).