7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

C24H23ClF2N4O2 — CID 169060264

IUPAC7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESO=C1C2=C(CCN(Cc3cc(F)cc(F)c3)C2)N2CCN=C2N1C(CO)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClF2N4O2/c25-17-3-1-16(2-4-17)22(14-32)31-23(33)20-13-29(12-15-9-18(26)11-19(27)10-15)7-5-21(20)30-8-6-28-24(30)31/h1-4,9-11,22,32H,5-8,12-14H2
InChIKeyAGRICDWQHQHIGV-UHFFFAOYSA-N
MW472.92 g/mol
LogP3.33
Rot. Bonds5

About 7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (PubChem CID 169060264) has the molecular formula C24H23ClF2N4O2 and a molecular weight of 472.92 g/mol. Its IUPAC name is 7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.

Molecular Properties

Compound Name7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
PubChem CID169060264
Molecular FormulaC24H23ClF2N4O2
Molecular Weight472.92 g/mol
Exact Mass472.15
IUPAC Name7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESO=C1C2=C(CCN(Cc3cc(F)cc(F)c3)C2)N2CCN=C2N1C(CO)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClF2N4O2/c25-17-3-1-16(2-4-17)22(14-32)31-23(33)20-13-29(12-15-9-18(26)11-19(27)10-15)7-5-21(20)30-8-6-28-24(30)31/h1-4,9-11,22,32H,5-8,12-14H2
InChIKeyAGRICDWQHQHIGV-UHFFFAOYSA-N
XLogP3.33
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.92
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one 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

11-[(3,4-difluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060377
7,11-bis[(4-aminophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060358
11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139035197
11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139034717
11-[(3-iodophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060311
11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060363
11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;hydrochloride
CID 139034740
11-benzyl-7-[2-(4-methylphenyl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139035790
11-benzyl-7-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;2,2,2-trifluoroacetic acid
CID 139035201
11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060289
11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139034103
4-benzyl-8-[(4-chlorophenyl)methyl]-1,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-2(6),9-dien-7-one
CID 170361305

Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The IUPAC name of 7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (CID 169060264) is 7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.
What is the SMILES notation for 7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The canonical SMILES for 7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is O=C1C2=C(CCN(Cc3cc(F)cc(F)c3)C2)N2CCN=C2N1C(CO)c1ccc(Cl)cc1.
What is the InChIKey of 7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The InChIKey is AGRICDWQHQHIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N4O2/c25-17-3-1-16(2-4-17)22(14-32)31-23(33)20-13-29(12-15-9-18(26)11-19(27)10-15)7-5-21(20)30-8-6-28-24(30)31/h1-4,9-11,22,32H,5-8,12-14H2.
What are the key properties of 7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one has a molecular weight of 472.92 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-chlorophenyl)-2-hydroxyethyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is sourced from PubChem (CID 169060264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).