N-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide

C23H23F2N3O5S — CID 169147690

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
SMILESCS(=O)(=O)CCN1CCn2c(=O)c(C(=O)NCc3ccc(OC(F)F)cc3)cc3cccc1c32
InChIInChI=1S/C23H23F2N3O5S/c1-34(31,32)12-11-27-9-10-28-20-16(3-2-4-19(20)27)13-18(22(28)30)21(29)26-14-15-5-7-17(8-6-15)33-23(24)25/h2-8,13,23H,9-12,14H2,1H3,(H,26,29)
InChIKeyPTWAEOXXDAAKOX-UHFFFAOYSA-N
MW491.52 g/mol
LogP2.40
Rot. Bonds8

About N-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide

N-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide (PubChem CID 169147690) has the molecular formula C23H23F2N3O5S and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
PubChem CID169147690
Molecular FormulaC23H23F2N3O5S
Molecular Weight491.52 g/mol
Exact Mass491.13
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
SMILESCS(=O)(=O)CCN1CCn2c(=O)c(C(=O)NCc3ccc(OC(F)F)cc3)cc3cccc1c32
InChIInChI=1S/C23H23F2N3O5S/c1-34(31,32)12-11-27-9-10-28-20-16(3-2-4-19(20)27)13-18(22(28)30)21(29)26-14-15-5-7-17(8-6-15)33-23(24)25/h2-8,13,23H,9-12,14H2,1H3,(H,26,29)
InChIKeyPTWAEOXXDAAKOX-UHFFFAOYSA-N
XLogP2.40
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide 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

4-[[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]cyclopropyl]methyl]-N-[(6-cyano-3-pyridinyl)methyl]-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
CID 169147048
2-N,6-N-bis[[4-(difluoromethoxy)phenyl]methyl]pyridine-2,6-dicarboxamide
CID 39047207
2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]benzamide
CID 42006664
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-sulfamoylbenzamide
CID 42010369
N-[[4-(difluoromethoxy)phenyl]methyl]-1H-indazole-7-carboxamide
CID 43048623
N-[[4-(difluoromethoxy)phenyl]methyl]-2,7-dimethylquinoline-3-carboxamide
CID 38797474
N-[[4-(difluoromethoxy)phenyl]methyl]-1H-indole-2-carboxamide
CID 42006153
N-[(4-chlorophenyl)methyl]-9-formyl-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 150706609
N-[(4-chlorophenyl)methyl]-9-(fluoromethyl)-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 150373435
N-[[4-(difluoromethoxy)phenyl]methyl]-2-ethoxypyridine-3-carboxamide
CID 42007122
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-methoxynaphthalene-2-carboxamide
CID 18225243

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide (CID 169147690) is N-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide is CS(=O)(=O)CCN1CCn2c(=O)c(C(=O)NCc3ccc(OC(F)F)cc3)cc3cccc1c32.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The InChIKey is PTWAEOXXDAAKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O5S/c1-34(31,32)12-11-27-9-10-28-20-16(3-2-4-19(20)27)13-18(22(28)30)21(29)26-14-15-5-7-17(8-6-15)33-23(24)25/h2-8,13,23H,9-12,14H2,1H3,(H,26,29).
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
N-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-4-(2-methylsulfonylethyl)-12-oxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide is sourced from PubChem (CID 169147690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).