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

C27H14ClNO3 — CID 57333331

IUPAC12-(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
SMILESO=C1c2ccccc2C(=O)c2c1c(C(=O)c1ccc(Cl)cc1)c1c3ccccc3ccn21
InChIInChI=1S/C27H14ClNO3/c28-17-11-9-16(10-12-17)25(30)21-22-24(27(32)20-8-4-3-7-19(20)26(22)31)29-14-13-15-5-1-2-6-18(15)23(21)29/h1-14H
InChIKeyWZPZGRCUTUBLCN-UHFFFAOYSA-N
MW435.87 g/mol
LogP5.75
Rot. Bonds2

About 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

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 (PubChem CID 57333331) has the molecular formula C27H14ClNO3 and a molecular weight of 435.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID57333331
Molecular FormulaC27H14ClNO3
Molecular Weight435.87 g/mol
Exact Mass435.07
IUPAC Name12-(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
SMILESO=C1c2ccccc2C(=O)c2c1c(C(=O)c1ccc(Cl)cc1)c1c3ccccc3ccn21
InChIInChI=1S/C27H14ClNO3/c28-17-11-9-16(10-12-17)25(30)21-22-24(27(32)20-8-4-3-7-19(20)26(22)31)29-14-13-15-5-1-2-6-18(15)23(21)29/h1-14H
InChIKeyWZPZGRCUTUBLCN-UHFFFAOYSA-N
XLogP5.75
TPSA55.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.87
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-methyl-12-(naphthalene-2-carbonyl)naphtho[2,3-b]indolizine-6,11-dione
CID 57333081
N-(4-chlorophenyl)-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxamide
CID 1090906
(4-chlorophenyl)-(2-methylnaphthalen-1-yl)methanone
CID 71481457
3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione
CID 10711417
12-acetyl-2-ethylnaphtho[2,3-b]indolizine-6,11-dione
CID 7728366
4-[[3-(4-bromobenzoyl)-1-(4-chloroanilino)pyrrolo[2,1-a]isoquinolin-2-yl]amino]benzonitrile
CID 24905682
3-benzoyl-2-hydroxypyrrolo[2,1-a]isoquinoline-1-carbonitrile
CID 136693997
6-(4-chlorophenyl)indeno[1,2-c]isoquinoline-5,11-dione
CID 138585225
1,2-diethyl-3-propanoylbenzo[f]indole-4,9-dione
CID 101075588
(4-chlorophenyl)-(2,4-dimethylquinolin-3-yl)methanone
CID 2439813
[2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinolin-3-yl]-phenylmethanone
CID 11337245

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2ccccc2C(=O)c2c1c(C(=O)c1ccc(Cl)cc1)c1c3ccccc3ccn21.
What is the InChIKey of 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?
The InChIKey is WZPZGRCUTUBLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14ClNO3/c28-17-11-9-16(10-12-17)25(30)21-22-24(27(32)20-8-4-3-7-19(20)26(22)31)29-14-13-15-5-1-2-6-18(15)23(21)29/h1-14H.
What are the key properties of 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?
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 has a molecular weight of 435.87 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57333331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).