(6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-one

C24H21NO2 — CID 11845004

IUPAC(6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-one
SMILESO=C1[C@H]2COCC#Cc3ccccc3C#CCC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C24H21NO2/c26-24-22-18-27-16-8-14-21-12-5-4-11-20(21)13-6-7-15-23(22)25(24)17-19-9-2-1-3-10-19/h1-5,9-12,22-23H,7,15-18H2/t22-,23+/m0/s1
InChIKeyOHKNIMYHSLVMKO-XZOQPEGZSA-N
MW355.44 g/mol
LogP3.23
Rot. Bonds2

About (6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-one

(6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-one (PubChem CID 11845004) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-one.

Molecular Properties

Compound Name(6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-one
PubChem CID11845004
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Name(6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-one
SMILESO=C1[C@H]2COCC#Cc3ccccc3C#CCC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C24H21NO2/c26-24-22-18-27-16-8-14-21-12-5-4-11-20(21)13-6-7-15-23(22)25(24)17-19-9-2-1-3-10-19/h1-5,9-12,22-23H,7,15-18H2/t22-,23+/m0/s1
InChIKeyOHKNIMYHSLVMKO-XZOQPEGZSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-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

ethyl (3R,4R)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 12168118
ethyl (3R,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 12168120
(4R,5S,8R)-7-benzyl-4-hydroxy-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),13,15-trien-2,11-diyn-6-one
CID 101403656
(6R,9R)-7-benzyl-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-diyn-8-one
CID 134847610
(4E,8R)-7-benzyl-7-azatricyclo[11.4.0.05,8]heptadeca-1(17),4,13,15-tetraen-2,11-diyn-6-one
CID 134866541
ethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate
CID 135020703
methyl (2R,3S)-1-methyl-2-(2-methylphenyl)-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
CID 164682585
ethyl (2R,3R)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate
CID 10616924
ethyl (2R,3S)-2-methyl-4-oxo-2-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate
CID 10640681
ethyl (3R,4R)-2-oxo-4-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate
CID 10758260
ethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 12168119
methyl (3S,4R)-1-benzyl-2-oxo-4-(1-phenylethenyl)azetidine-3-carboxylate
CID 15358905

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-one?
The IUPAC name of (6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-one (CID 11845004) is (6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-one.
What is the SMILES notation for (6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-one?
The canonical SMILES for (6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-one is O=C1[C@H]2COCC#Cc3ccccc3C#CCC[C@H]2N1Cc1ccccc1.
What is the InChIKey of (6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-one?
The InChIKey is OHKNIMYHSLVMKO-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H21NO2/c26-24-22-18-27-16-8-14-21-12-5-4-11-20(21)13-6-7-15-23(22)25(24)17-19-9-2-1-3-10-19/h1-5,9-12,22-23H,7,15-18H2/t22-,23+/m0/s1.
What are the key properties of (6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-one?
(6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-one has a molecular weight of 355.44 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-7-benzyl-11-oxa-7-azatricyclo[13.4.0.06,9]nonadeca-1(19),15,17-trien-2,13-diyn-8-one is sourced from PubChem (CID 11845004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).