(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxyisoindol-1-one

C24H21Cl2FN2O3 — CID 135282801

IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxyisoindol-1-one
SMILESCO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1
InChIInChI=1S/C24H21Cl2FN2O3/c1-23(2,31)15-10-19-21(20(27)11-15)24(32-3,14-4-6-16(25)7-5-14)29(22(19)30)13-18-9-8-17(26)12-28-18/h4-12,31H,13H2,1-3H3/t24-/m1/s1
InChIKeyBVJUWGFCXNBCMN-XMMPIXPASA-N
MW475.35 g/mol
LogP5.26
Rot. Bonds5

About (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxyisoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxyisoindol-1-one (PubChem CID 135282801) has the molecular formula C24H21Cl2FN2O3 and a molecular weight of 475.35 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxyisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxyisoindol-1-one
PubChem CID135282801
Molecular FormulaC24H21Cl2FN2O3
Molecular Weight475.35 g/mol
Exact Mass474.09
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxyisoindol-1-one
SMILESCO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1
InChIInChI=1S/C24H21Cl2FN2O3/c1-23(2,31)15-10-19-21(20(27)11-15)24(32-3,14-4-6-16(25)7-5-14)29(22(19)30)13-18-9-8-17(26)12-28-18/h4-12,31H,13H2,1-3H3/t24-/m1/s1
InChIKeyBVJUWGFCXNBCMN-XMMPIXPASA-N
XLogP5.26
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.35
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxyisoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxyisoindol-1-one (CID 135282801) is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxyisoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxyisoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxyisoindol-1-one is CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxyisoindol-1-one?
The InChIKey is BVJUWGFCXNBCMN-XMMPIXPASA-N. The full InChI is InChI=1S/C24H21Cl2FN2O3/c1-23(2,31)15-10-19-21(20(27)11-15)24(32-3,14-4-6-16(25)7-5-14)29(22(19)30)13-18-9-8-17(26)12-28-18/h4-12,31H,13H2,1-3H3/t24-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxyisoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxyisoindol-1-one has a molecular weight of 475.35 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxyisoindol-1-one is sourced from PubChem (CID 135282801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).