12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one

C26H22ClN5O2 — CID 25098369

IUPAC12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one
SMILESCC(=O)c1ccc(-c2cc3c(nc2-c2ccccc2Cl)nc(C(C)(C)C)n2c(=O)[nH]nc32)cc1
InChIInChI=1S/C26H22ClN5O2/c1-14(33)15-9-11-16(12-10-15)18-13-19-22(28-21(18)17-7-5-6-8-20(17)27)29-24(26(2,3)4)32-23(19)30-31-25(32)34/h5-13H,1-4H3,(H,31,34)
InChIKeyZLAWAWAQNKQDIU-UHFFFAOYSA-N
MW471.95 g/mol
LogP5.45
Rot. Bonds3

About 12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one

12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one (PubChem CID 25098369) has the molecular formula C26H22ClN5O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is 12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one.

Molecular Properties

Compound Name12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one
PubChem CID25098369
Molecular FormulaC26H22ClN5O2
Molecular Weight471.95 g/mol
Exact Mass471.15
IUPAC Name12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one
SMILESCC(=O)c1ccc(-c2cc3c(nc2-c2ccccc2Cl)nc(C(C)(C)C)n2c(=O)[nH]nc32)cc1
InChIInChI=1S/C26H22ClN5O2/c1-14(33)15-9-11-16(12-10-15)18-13-19-22(28-21(18)17-7-5-6-8-20(17)27)29-24(26(2,3)4)32-23(19)30-31-25(32)34/h5-13H,1-4H3,(H,31,34)
InChIKeyZLAWAWAQNKQDIU-UHFFFAOYSA-N
XLogP5.45
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.95
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one?
The IUPAC name of 12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one (CID 25098369) is 12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one.
What is the SMILES notation for 12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one?
The canonical SMILES for 12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one is CC(=O)c1ccc(-c2cc3c(nc2-c2ccccc2Cl)nc(C(C)(C)C)n2c(=O)[nH]nc32)cc1.
What is the InChIKey of 12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one?
The InChIKey is ZLAWAWAQNKQDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O2/c1-14(33)15-9-11-16(12-10-15)18-13-19-22(28-21(18)17-7-5-6-8-20(17)27)29-24(26(2,3)4)32-23(19)30-31-25(32)34/h5-13H,1-4H3,(H,31,34).
What are the key properties of 12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one?
12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one has a molecular weight of 471.95 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-acetylphenyl)-7-tert-butyl-11-(2-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one is sourced from PubChem (CID 25098369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).