N-(3-chlorophenyl)-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide

C25H22ClN3O2 — CID 71524688

IUPACN-(3-chlorophenyl)-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide
SMILESCN(C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)CCC2)c1cccc(Cl)c1
InChIInChI=1S/C25H22ClN3O2/c1-27(21-11-5-10-20(26)15-21)23(30)16-29-22-14-19(17-7-3-2-4-8-17)13-18-9-6-12-28(24(18)22)25(29)31/h2-5,7-8,10-11,13-15H,6,9,12,16H2,1H3
InChIKeyYSMYQWLPNMVPTB-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.73
Rot. Bonds4

About N-(3-chlorophenyl)-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide

N-(3-chlorophenyl)-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide (PubChem CID 71524688) has the molecular formula C25H22ClN3O2 and a molecular weight of 431.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide
PubChem CID71524688
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC NameN-(3-chlorophenyl)-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide
SMILESCN(C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)CCC2)c1cccc(Cl)c1
InChIInChI=1S/C25H22ClN3O2/c1-27(21-11-5-10-20(26)15-21)23(30)16-29-22-14-19(17-7-3-2-4-8-17)13-18-9-6-12-28(24(18)22)25(29)31/h2-5,7-8,10-11,13-15H,6,9,12,16H2,1H3
InChIKeyYSMYQWLPNMVPTB-UHFFFAOYSA-N
XLogP4.73
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide?
The IUPAC name of N-(3-chlorophenyl)-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide (CID 71524688) is N-(3-chlorophenyl)-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide?
The canonical SMILES for N-(3-chlorophenyl)-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide is CN(C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)CCC2)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide?
The InChIKey is YSMYQWLPNMVPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2/c1-27(21-11-5-10-20(26)15-21)23(30)16-29-22-14-19(17-7-3-2-4-8-17)13-18-9-6-12-28(24(18)22)25(29)31/h2-5,7-8,10-11,13-15H,6,9,12,16H2,1H3.
What are the key properties of N-(3-chlorophenyl)-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide?
N-(3-chlorophenyl)-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide has a molecular weight of 431.92 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-methyl-2-(2-oxo-6-phenyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)acetamide is sourced from PubChem (CID 71524688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).