N-(4-bromophenyl)-N-(2-cyclohexyl-1,3-dioxo-4H-isoquinolin-4-yl)benzamide

C28H25BrN2O3 — CID 132598293

IUPACN-(4-bromophenyl)-N-(2-cyclohexyl-1,3-dioxo-4H-isoquinolin-4-yl)benzamide
SMILESO=C1c2ccccc2C(N(C(=O)c2ccccc2)c2ccc(Br)cc2)C(=O)N1C1CCCCC1
InChIInChI=1S/C28H25BrN2O3/c29-20-15-17-22(18-16-20)30(26(32)19-9-3-1-4-10-19)25-23-13-7-8-14-24(23)27(33)31(28(25)34)21-11-5-2-6-12-21/h1,3-4,7-10,13-18,21,25H,2,5-6,11-12H2
InChIKeyWDPHKPPWMMIDLP-UHFFFAOYSA-N
MW517.42 g/mol
LogP6.15
Rot. Bonds4

About N-(4-bromophenyl)-N-(2-cyclohexyl-1,3-dioxo-4H-isoquinolin-4-yl)benzamide

N-(4-bromophenyl)-N-(2-cyclohexyl-1,3-dioxo-4H-isoquinolin-4-yl)benzamide (PubChem CID 132598293) has the molecular formula C28H25BrN2O3 and a molecular weight of 517.42 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-(2-cyclohexyl-1,3-dioxo-4H-isoquinolin-4-yl)benzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-(2-cyclohexyl-1,3-dioxo-4H-isoquinolin-4-yl)benzamide
PubChem CID132598293
Molecular FormulaC28H25BrN2O3
Molecular Weight517.42 g/mol
Exact Mass516.10
IUPAC NameN-(4-bromophenyl)-N-(2-cyclohexyl-1,3-dioxo-4H-isoquinolin-4-yl)benzamide
SMILESO=C1c2ccccc2C(N(C(=O)c2ccccc2)c2ccc(Br)cc2)C(=O)N1C1CCCCC1
InChIInChI=1S/C28H25BrN2O3/c29-20-15-17-22(18-16-20)30(26(32)19-9-3-1-4-10-19)25-23-13-7-8-14-24(23)27(33)31(28(25)34)21-11-5-2-6-12-21/h1,3-4,7-10,13-18,21,25H,2,5-6,11-12H2
InChIKeyWDPHKPPWMMIDLP-UHFFFAOYSA-N
XLogP6.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-(2-cyclohexyl-1,3-dioxo-4H-isoquinolin-4-yl)benzamide?
The IUPAC name of N-(4-bromophenyl)-N-(2-cyclohexyl-1,3-dioxo-4H-isoquinolin-4-yl)benzamide (CID 132598293) is N-(4-bromophenyl)-N-(2-cyclohexyl-1,3-dioxo-4H-isoquinolin-4-yl)benzamide.
What is the SMILES notation for N-(4-bromophenyl)-N-(2-cyclohexyl-1,3-dioxo-4H-isoquinolin-4-yl)benzamide?
The canonical SMILES for N-(4-bromophenyl)-N-(2-cyclohexyl-1,3-dioxo-4H-isoquinolin-4-yl)benzamide is O=C1c2ccccc2C(N(C(=O)c2ccccc2)c2ccc(Br)cc2)C(=O)N1C1CCCCC1.
What is the InChIKey of N-(4-bromophenyl)-N-(2-cyclohexyl-1,3-dioxo-4H-isoquinolin-4-yl)benzamide?
The InChIKey is WDPHKPPWMMIDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O3/c29-20-15-17-22(18-16-20)30(26(32)19-9-3-1-4-10-19)25-23-13-7-8-14-24(23)27(33)31(28(25)34)21-11-5-2-6-12-21/h1,3-4,7-10,13-18,21,25H,2,5-6,11-12H2.
What are the key properties of N-(4-bromophenyl)-N-(2-cyclohexyl-1,3-dioxo-4H-isoquinolin-4-yl)benzamide?
N-(4-bromophenyl)-N-(2-cyclohexyl-1,3-dioxo-4H-isoquinolin-4-yl)benzamide has a molecular weight of 517.42 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-(2-cyclohexyl-1,3-dioxo-4H-isoquinolin-4-yl)benzamide is sourced from PubChem (CID 132598293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).