(6R,9R)-7-benzyl-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-diyn-8-one

C25H23NO2 — CID 134847610

IUPAC(6R,9R)-7-benzyl-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-diyn-8-one
SMILESO=C1[C@@H]2CCOCC#Cc3ccccc3C#CCC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C25H23NO2/c27-25-23-16-18-28-17-8-14-22-12-5-4-11-21(22)13-6-7-15-24(23)26(25)19-20-9-2-1-3-10-20/h1-5,9-12,23-24H,7,15-19H2/t23-,24-/m1/s1
InChIKeyWSXGLSWAUIUUQK-DNQXCXABSA-N
MW369.46 g/mol
LogP3.62
Rot. Bonds2

About (6R,9R)-7-benzyl-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-diyn-8-one

(6R,9R)-7-benzyl-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-diyn-8-one (PubChem CID 134847610) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is (6R,9R)-7-benzyl-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-diyn-8-one.

Molecular Properties

Compound Name(6R,9R)-7-benzyl-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-diyn-8-one
PubChem CID134847610
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name(6R,9R)-7-benzyl-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-diyn-8-one
SMILESO=C1[C@@H]2CCOCC#Cc3ccccc3C#CCC[C@H]2N1Cc1ccccc1
InChIInChI=1S/C25H23NO2/c27-25-23-16-18-28-17-8-14-22-12-5-4-11-21(22)13-6-7-15-24(23)26(25)19-20-9-2-1-3-10-20/h1-5,9-12,23-24H,7,15-19H2/t23-,24-/m1/s1
InChIKeyWSXGLSWAUIUUQK-DNQXCXABSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.62
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-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-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
(3S,4R)-3-ethenyl-1-[(1S)-2-methoxy-1-phenylethyl]-4-phenylazetidin-2-one
CID 11324265
(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
(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
(3S,4R)-1-benzyl-4-(hydroxymethyl)-3-phenylazetidin-2-one
CID 102015010
[(2R,3S)-1-benzyl-4-oxo-3-phenylazetidin-2-yl]methyl acetate
CID 102015011
(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
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
[(2S,3R)-1-benzyl-4-oxo-3-phenylazetidin-2-yl]methyl acetate
CID 23243965

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-7-benzyl-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-diyn-8-one?
The IUPAC name of (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) is (6R,9R)-7-benzyl-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-diyn-8-one.
What is the SMILES notation for (6R,9R)-7-benzyl-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-diyn-8-one?
The canonical SMILES for (6R,9R)-7-benzyl-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-diyn-8-one is O=C1[C@@H]2CCOCC#Cc3ccccc3C#CCC[C@H]2N1Cc1ccccc1.
What is the InChIKey of (6R,9R)-7-benzyl-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-diyn-8-one?
The InChIKey is WSXGLSWAUIUUQK-DNQXCXABSA-N. The full InChI is InChI=1S/C25H23NO2/c27-25-23-16-18-28-17-8-14-22-12-5-4-11-21(22)13-6-7-15-24(23)26(25)19-20-9-2-1-3-10-20/h1-5,9-12,23-24H,7,15-19H2/t23-,24-/m1/s1.
What are the key properties of (6R,9R)-7-benzyl-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-diyn-8-one?
(6R,9R)-7-benzyl-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-diyn-8-one has a molecular weight of 369.46 g/mol, XLogP of 3.62, 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-12-oxa-7-azatricyclo[14.4.0.06,9]icosa-1(20),16,18-trien-2,14-diyn-8-one is sourced from PubChem (CID 134847610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).