12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione

C26H14ClNO2 — CID 102263172

IUPAC12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(-c1cccc(Cl)c1)n1ccc3ccccc3c21
InChIInChI=1S/C26H14ClNO2/c27-17-8-5-7-16(14-17)23-21-22(26(30)20-11-4-3-10-19(20)25(21)29)24-18-9-2-1-6-15(18)12-13-28(23)24/h1-14H
InChIKeyMTZYWBHZDHQVLT-UHFFFAOYSA-N
MW407.86 g/mol
LogP6.19
Rot. Bonds1

About 12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione

12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione (PubChem CID 102263172) has the molecular formula C26H14ClNO2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione.

Molecular Properties

Compound Name12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione
PubChem CID102263172
Molecular FormulaC26H14ClNO2
Molecular Weight407.86 g/mol
Exact Mass407.07
IUPAC Name12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(-c1cccc(Cl)c1)n1ccc3ccccc3c21
InChIInChI=1S/C26H14ClNO2/c27-17-8-5-7-16(14-17)23-21-22(26(30)20-11-4-3-10-19(20)25(21)29)24-18-9-2-1-6-15(18)12-13-28(23)24/h1-14H
InChIKeyMTZYWBHZDHQVLT-UHFFFAOYSA-N
XLogP6.19
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.86
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione 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

12-(4-chlorobenzoyl)-1-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),4,6,8,12,14,16,18,20-nonaene-3,10-dione
CID 57333331
3-(3-chlorophenyl)-1-naphthalen-1-ylnaphthalene
CID 171490762
1-(4-chloro-2-phenylphenyl)naphthalene
CID 163255490
2-amino-3-(3-chlorophenyl)naphthalene-1,4-dione
CID 90646353
2-(3-chlorophenyl)imidazo[2,1-a]isoquinoline
CID 13156067
2-(3-chlorophenyl)-4-naphthalen-1-ylquinazoline
CID 139365483
1-chloro-3-(2-phenylphenyl)benzene
CID 69293962
2-chloro-1,3-bis(3-chlorophenyl)benzene
CID 54080795
1-[2-(4-chlorophenyl)phenyl]fluoren-9-one
CID 130380105
7-phenylisoquinolino[2,1-a]quinazolin-6-one
CID 90245172
2-(3-chlorophenyl)-4-methylsulfanylindeno[1,2-d]pyrimidin-5-one
CID 86166109
1-benzyl-4-(3-chlorophenyl)quinolin-2-one
CID 166442707

Frequently Asked Questions

What is the IUPAC name of 12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione?
The IUPAC name of 12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione (CID 102263172) is 12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione.
What is the SMILES notation for 12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione?
The canonical SMILES for 12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione is O=C1c2ccccc2C(=O)c2c1c(-c1cccc(Cl)c1)n1ccc3ccccc3c21.
What is the InChIKey of 12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione?
The InChIKey is MTZYWBHZDHQVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClNO2/c27-17-8-5-7-16(14-17)23-21-22(26(30)20-11-4-3-10-19(20)25(21)29)24-18-9-2-1-6-15(18)12-13-28(23)24/h1-14H.
What are the key properties of 12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione?
12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione has a molecular weight of 407.86 g/mol, XLogP of 6.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-chlorophenyl)-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,9,12,15,17,19-nonaene-14,21-dione is sourced from PubChem (CID 102263172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).