(3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one

C20H15Cl2N3O — CID 92661011

IUPAC(3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one
SMILESO=C1c2ccccc2[C@@H](Nc2ccc(Cl)cn2)N1Cc1ccccc1Cl
InChIInChI=1S/C20H15Cl2N3O/c21-14-9-10-18(23-11-14)24-19-15-6-2-3-7-16(15)20(26)25(19)12-13-5-1-4-8-17(13)22/h1-11,19H,12H2,(H,23,24)/t19-/m0/s1
InChIKeyNEMHURJLOJCKOJ-IBGZPJMESA-N
MW384.27 g/mol
LogP5.16
Rot. Bonds4

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

(3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one (PubChem CID 92661011) has the molecular formula C20H15Cl2N3O and a molecular weight of 384.27 g/mol. Its IUPAC name is (3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one
PubChem CID92661011
Molecular FormulaC20H15Cl2N3O
Molecular Weight384.27 g/mol
Exact Mass383.06
IUPAC Name(3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one
SMILESO=C1c2ccccc2[C@@H](Nc2ccc(Cl)cn2)N1Cc1ccccc1Cl
InChIInChI=1S/C20H15Cl2N3O/c21-14-9-10-18(23-11-14)24-19-15-6-2-3-7-16(15)20(26)25(19)12-13-5-1-4-8-17(13)22/h1-11,19H,12H2,(H,23,24)/t19-/m0/s1
InChIKeyNEMHURJLOJCKOJ-IBGZPJMESA-N
XLogP5.16
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.27
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one?
The IUPAC name of (3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one (CID 92661011) is (3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one is O=C1c2ccccc2[C@@H](Nc2ccc(Cl)cn2)N1Cc1ccccc1Cl.
What is the InChIKey of (3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one?
The InChIKey is NEMHURJLOJCKOJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15Cl2N3O/c21-14-9-10-18(23-11-14)24-19-15-6-2-3-7-16(15)20(26)25(19)12-13-5-1-4-8-17(13)22/h1-11,19H,12H2,(H,23,24)/t19-/m0/s1.
What are the key properties of (3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one?
(3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one has a molecular weight of 384.27 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one is sourced from PubChem (CID 92661011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).