2-benzyl-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one

C20H16ClN3O — CID 11957179

IUPAC2-benzyl-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(Cl)cn2)N1Cc1ccccc1
InChIInChI=1S/C20H16ClN3O/c21-15-10-11-18(22-12-15)23-19-16-8-4-5-9-17(16)20(25)24(19)13-14-6-2-1-3-7-14/h1-12,19H,13H2,(H,22,23)
InChIKeyWQMOQUADXZKYHF-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.50
Rot. Bonds4

About 2-benzyl-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one

2-benzyl-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one (PubChem CID 11957179) has the molecular formula C20H16ClN3O and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-benzyl-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one
PubChem CID11957179
Molecular FormulaC20H16ClN3O
Molecular Weight349.82 g/mol
Exact Mass349.10
IUPAC Name2-benzyl-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(Cl)cn2)N1Cc1ccccc1
InChIInChI=1S/C20H16ClN3O/c21-15-10-11-18(22-12-15)23-19-16-8-4-5-9-17(16)20(25)24(19)13-14-6-2-1-3-7-14/h1-12,19H,13H2,(H,22,23)
InChIKeyWQMOQUADXZKYHF-UHFFFAOYSA-N
XLogP4.50
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one (CID 11957179) is 2-benzyl-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2ccc(Cl)cn2)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one?
The InChIKey is WQMOQUADXZKYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O/c21-15-10-11-18(22-12-15)23-19-16-8-4-5-9-17(16)20(25)24(19)13-14-6-2-1-3-7-14/h1-12,19H,13H2,(H,22,23).
What are the key properties of 2-benzyl-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one?
2-benzyl-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one has a molecular weight of 349.82 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one is sourced from PubChem (CID 11957179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).