N-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide

C23H20BrN3O2 — CID 44543784

IUPACN-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIInChI=1S/C23H20BrN3O2/c24-17-10-8-16(9-11-17)15-26-22(28)21-19-6-1-2-7-20(19)23(29)27(21)14-12-18-5-3-4-13-25-18/h1-11,13,21H,12,14-15H2,(H,26,28)
InChIKeyBKVFCMNILFLKCW-UHFFFAOYSA-N
MW450.34 g/mol
LogP3.90
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide

N-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide (PubChem CID 44543784) has the molecular formula C23H20BrN3O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
PubChem CID44543784
Molecular FormulaC23H20BrN3O2
Molecular Weight450.34 g/mol
Exact Mass449.07
IUPAC NameN-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIInChI=1S/C23H20BrN3O2/c24-17-10-8-16(9-11-17)15-26-22(28)21-19-6-1-2-7-20(19)23(29)27(21)14-12-18-5-3-4-13-25-18/h1-11,13,21H,12,14-15H2,(H,26,28)
InChIKeyBKVFCMNILFLKCW-UHFFFAOYSA-N
XLogP3.90
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-oxo-2-(2-pyridin-2-ylethyl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1H-isoindole-1-carboxamide
CID 44555196
3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544853
N-benzyl-3-oxo-2-(3-phenylpropyl)-1H-isoindole-1-carboxamide
CID 68851424
7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44545169
4-methoxy-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544548
2-[2-(4-chlorophenyl)ethyl]-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide
CID 15996201
N-benzyl-2-(3-methylbutyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68775114
3-oxo-2-(2-pyridin-3-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544645
2-[2-(2-methylpyrimidin-5-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544854
1-[(4-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)urea
CID 108899435
N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147587
3-oxo-N,2-dipropyl-1H-isoindole-1-carboxamide
CID 68771820

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide (CID 44543784) is N-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide is O=C(NCc1ccc(Br)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide?
The InChIKey is BKVFCMNILFLKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2/c24-17-10-8-16(9-11-17)15-26-22(28)21-19-6-1-2-7-20(19)23(29)27(21)14-12-18-5-3-4-13-25-18/h1-11,13,21H,12,14-15H2,(H,26,28).
What are the key properties of N-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide?
N-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide has a molecular weight of 450.34 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44543784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).