2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate

C26H27ClN2O3 — CID 147583165

IUPAC2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate
SMILESCc1noc2c1C1=C(C=CC(C)C=C1)C(c1ccc(Cl)cc1)=NC2CC(=O)OCC(C)C
InChIInChI=1S/C26H27ClN2O3/c1-15(2)14-31-23(30)13-22-26-24(17(4)29-32-26)20-11-5-16(3)6-12-21(20)25(28-22)18-7-9-19(27)10-8-18/h5-12,15-16,22H,13-14H2,1-4H3
InChIKeyFWVFDGWUWGONEM-UHFFFAOYSA-N
MW450.97 g/mol
LogP6.29
Rot. Bonds5

About 2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate

2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate (PubChem CID 147583165) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate
PubChem CID147583165
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate
SMILESCc1noc2c1C1=C(C=CC(C)C=C1)C(c1ccc(Cl)cc1)=NC2CC(=O)OCC(C)C
InChIInChI=1S/C26H27ClN2O3/c1-15(2)14-31-23(30)13-22-26-24(17(4)29-32-26)20-11-5-16(3)6-12-21(20)25(28-22)18-7-9-19(27)10-8-18/h5-12,15-16,22H,13-14H2,1-4H3
InChIKeyFWVFDGWUWGONEM-UHFFFAOYSA-N
XLogP6.29
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate 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

2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
CID 123164771
methyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
CID 67814402
1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one
CID 90320904
1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one
CID 158319870
2-methylpropyl 2-[(9S)-4-carbamoyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 167048829
ethyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[3,4-d][2]benzazepin-4-yl]acetate
CID 57344513
2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-propylacetamide
CID 90320877
1-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one;(4R)-6-(4-chlorophenyl)-1-methyl-N-propan-2-yl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-amine
CID 165052380
2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide
CID 176970037
2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide
CID 76518155
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(2-pyridin-4-ylethynyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
CID 135290643
2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
CID 118344864

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate (CID 147583165) is 2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate is Cc1noc2c1C1=C(C=CC(C)C=C1)C(c1ccc(Cl)cc1)=NC2CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate?
The InChIKey is FWVFDGWUWGONEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-15(2)14-31-23(30)13-22-26-24(17(4)29-32-26)20-11-5-16(3)6-12-21(20)25(28-22)18-7-9-19(27)10-8-18/h5-12,15-16,22H,13-14H2,1-4H3.
What are the key properties of 2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate?
2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate has a molecular weight of 450.97 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[9-(4-chlorophenyl)-3,13-dimethyl-5-oxa-4,8-diazatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),3,8,11,14-hexaen-7-yl]acetate is sourced from PubChem (CID 147583165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).