3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide

C21H23N3O4 — CID 134691243

IUPAC3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide
SMILESCCOc1cccc2c1O[C@]1(C)CC2NC(=O)N1c1cccc(C(=O)NC)c1
InChIInChI=1S/C21H23N3O4/c1-4-27-17-10-6-9-15-16-12-21(2,28-18(15)17)24(20(26)23-16)14-8-5-7-13(11-14)19(25)22-3/h5-11,16H,4,12H2,1-3H3,(H,22,25)(H,23,26)/t16?,21-/m1/s1
InChIKeyDUWCROJDVXEFPU-CAWMZFRYSA-N
MW381.43 g/mol
LogP3.21
Rot. Bonds4

About 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide

3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide (PubChem CID 134691243) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide
PubChem CID134691243
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide
SMILESCCOc1cccc2c1O[C@]1(C)CC2NC(=O)N1c1cccc(C(=O)NC)c1
InChIInChI=1S/C21H23N3O4/c1-4-27-17-10-6-9-15-16-12-21(2,28-18(15)17)24(20(26)23-16)14-8-5-7-13(11-14)19(25)22-3/h5-11,16H,4,12H2,1-3H3,(H,22,25)(H,23,26)/t16?,21-/m1/s1
InChIKeyDUWCROJDVXEFPU-CAWMZFRYSA-N
XLogP3.21
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide?
The IUPAC name of 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide (CID 134691243) is 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide?
The canonical SMILES for 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide is CCOc1cccc2c1O[C@]1(C)CC2NC(=O)N1c1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide?
The InChIKey is DUWCROJDVXEFPU-CAWMZFRYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-4-27-17-10-6-9-15-16-12-21(2,28-18(15)17)24(20(26)23-16)14-8-5-7-13(11-14)19(25)22-3/h5-11,16H,4,12H2,1-3H3,(H,22,25)(H,23,26)/t16?,21-/m1/s1.
What are the key properties of 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide?
3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide has a molecular weight of 381.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide is sourced from PubChem (CID 134691243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).