N-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide

C23H16ClN5O3 — CID 66507992

IUPACN-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)c3cnc4c(c(C)nn4-c4ccc(Cl)cc4)c3C2=O)cc1
InChIInChI=1S/C23H16ClN5O3/c1-12-19-20-18(11-25-21(19)29(27-12)17-7-3-14(24)4-8-17)22(31)28(23(20)32)16-9-5-15(6-10-16)26-13(2)30/h3-11H,1-2H3,(H,26,30)
InChIKeyHDQSGNBMLCMJRN-UHFFFAOYSA-N
MW445.87 g/mol
LogP4.14
Rot. Bonds3

About N-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide

N-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide (PubChem CID 66507992) has the molecular formula C23H16ClN5O3 and a molecular weight of 445.87 g/mol. Its IUPAC name is N-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide
PubChem CID66507992
Molecular FormulaC23H16ClN5O3
Molecular Weight445.87 g/mol
Exact Mass445.09
IUPAC NameN-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)c3cnc4c(c(C)nn4-c4ccc(Cl)cc4)c3C2=O)cc1
InChIInChI=1S/C23H16ClN5O3/c1-12-19-20-18(11-25-21(19)29(27-12)17-7-3-14(24)4-8-17)22(31)28(23(20)32)16-9-5-15(6-10-16)26-13(2)30/h3-11H,1-2H3,(H,26,30)
InChIKeyHDQSGNBMLCMJRN-UHFFFAOYSA-N
XLogP4.14
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide 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

5-(4-chlorophenyl)-11-(3,4-dimethylphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507823
5-(4-chlorophenyl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507993
5-(4-chlorophenyl)-3-methyl-11-naphthalen-1-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507685
5-(4-fluorophenyl)-3-methyl-11-(4-propan-2-ylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507994
5-(4-bromophenyl)-3-methyl-11-(4-propan-2-ylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507726
4-chloro-N,1-bis(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458784
11-(4-bromophenyl)-5-(4-chloro-2-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506482
11-(3,4-dichlorophenyl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506364
5-(4-fluorophenyl)-11-(4-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508030
5-(3,5-difluorophenyl)-3-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507926
3-methyl-11-(4-nitrophenyl)-5-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 11538564
11-(3-chloro-4-fluorophenyl)-5-(2-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506370

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide (CID 66507992) is N-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)c3cnc4c(c(C)nn4-c4ccc(Cl)cc4)c3C2=O)cc1.
What is the InChIKey of N-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide?
The InChIKey is HDQSGNBMLCMJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O3/c1-12-19-20-18(11-25-21(19)29(27-12)17-7-3-14(24)4-8-17)22(31)28(23(20)32)16-9-5-15(6-10-16)26-13(2)30/h3-11H,1-2H3,(H,26,30).
What are the key properties of N-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide?
N-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide has a molecular weight of 445.87 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-chlorophenyl)-3-methyl-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-yl]phenyl]acetamide is sourced from PubChem (CID 66507992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).