N-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide

C24H21N3O3 — CID 71524841

IUPACN-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide
SMILESCN(C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)OCC2)c1ccccc1
InChIInChI=1S/C24H21N3O3/c1-25(19-10-6-3-7-11-19)22(28)16-27-20-14-18(17-8-4-2-5-9-17)15-21-23(20)26(24(27)29)12-13-30-21/h2-11,14-15H,12-13,16H2,1H3
InChIKeyYZFJRBHEOHTQIJ-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.53
Rot. Bonds4

About N-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide

N-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide (PubChem CID 71524841) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide.

Molecular Properties

Compound NameN-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide
PubChem CID71524841
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC NameN-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide
SMILESCN(C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)OCC2)c1ccccc1
InChIInChI=1S/C24H21N3O3/c1-25(19-10-6-3-7-11-19)22(28)16-27-20-14-18(17-8-4-2-5-9-17)15-21-23(20)26(24(27)29)12-13-30-21/h2-11,14-15H,12-13,16H2,1H3
InChIKeyYZFJRBHEOHTQIJ-UHFFFAOYSA-N
XLogP3.53
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide?
The IUPAC name of N-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide (CID 71524841) is N-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide.
What is the SMILES notation for N-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide?
The canonical SMILES for N-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide is CN(C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)OCC2)c1ccccc1.
What is the InChIKey of N-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide?
The InChIKey is YZFJRBHEOHTQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-25(19-10-6-3-7-11-19)22(28)16-27-20-14-18(17-8-4-2-5-9-17)15-21-23(20)26(24(27)29)12-13-30-21/h2-11,14-15H,12-13,16H2,1H3.
What are the key properties of N-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide?
N-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide has a molecular weight of 399.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-oxo-6-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-N-phenylacetamide is sourced from PubChem (CID 71524841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).