2-[(2S)-2-(1,3-dihydroxyisoindol-2-yl)propyl]-6-fluoro-N-quinolin-8-ylbenzamide

C27H22FN3O3 — CID 162353981

IUPAC2-[(2S)-2-(1,3-dihydroxyisoindol-2-yl)propyl]-6-fluoro-N-quinolin-8-ylbenzamide
SMILESC[C@@H](Cc1cccc(F)c1C(=O)Nc1cccc2cccnc12)n1c(O)c2ccccc2c1O
InChIInChI=1S/C27H22FN3O3/c1-16(31-26(33)19-10-2-3-11-20(19)27(31)34)15-18-8-4-12-21(28)23(18)25(32)30-22-13-5-7-17-9-6-14-29-24(17)22/h2-14,16,33-34H,15H2,1H3,(H,30,32)/t16-/m0/s1
InChIKeyWQXVMBIPUGJEQP-INIZCTEOSA-N
MW455.49 g/mol
LogP5.80
Rot. Bonds5

About 2-[(2S)-2-(1,3-dihydroxyisoindol-2-yl)propyl]-6-fluoro-N-quinolin-8-ylbenzamide

2-[(2S)-2-(1,3-dihydroxyisoindol-2-yl)propyl]-6-fluoro-N-quinolin-8-ylbenzamide (PubChem CID 162353981) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-dihydroxyisoindol-2-yl)propyl]-6-fluoro-N-quinolin-8-ylbenzamide.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-dihydroxyisoindol-2-yl)propyl]-6-fluoro-N-quinolin-8-ylbenzamide
PubChem CID162353981
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Name2-[(2S)-2-(1,3-dihydroxyisoindol-2-yl)propyl]-6-fluoro-N-quinolin-8-ylbenzamide
SMILESC[C@@H](Cc1cccc(F)c1C(=O)Nc1cccc2cccnc12)n1c(O)c2ccccc2c1O
InChIInChI=1S/C27H22FN3O3/c1-16(31-26(33)19-10-2-3-11-20(19)27(31)34)15-18-8-4-12-21(28)23(18)25(32)30-22-13-5-7-17-9-6-14-29-24(17)22/h2-14,16,33-34H,15H2,1H3,(H,30,32)/t16-/m0/s1
InChIKeyWQXVMBIPUGJEQP-INIZCTEOSA-N
XLogP5.80
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-quinolin-8-ylnaphthalene-1-carboxamide
CID 132837940
3-fluoro-2-hydroxy-N-quinolin-8-ylbenzamide
CID 46846762
3-fluoro-N-naphthalen-1-ylpyridine-2-carboxamide
CID 110474866
3-fluoro-N-quinolin-8-yl-2,6-bis(2-triethylsilylethyl)benzamide
CID 177414845
5-[2-(2-fluorophenyl)ethylamino]-N-quinolin-8-ylpyridine-2-carboxamide
CID 109192303
2-nitro-N-quinolin-8-ylnaphthalene-1-carboxamide
CID 134950470
2-(aminomethyl)-N-quinolin-8-ylbenzamide
CID 82546402
3-[(2-fluorophenyl)methylamino]-N-quinolin-8-ylpropanamide
CID 109020977
2-bromo-6-hydroxy-N-quinolin-8-ylbenzamide
CID 174610823
2-[(E)-pent-2-enyl]-N-quinolin-8-yl-6-(trifluoromethyl)benzamide
CID 132547082
1-N-(2-fluorophenyl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108982341
3-[2-(2-fluorophenyl)ethylamino]-N-quinolin-8-ylpropanamide
CID 109024907

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-dihydroxyisoindol-2-yl)propyl]-6-fluoro-N-quinolin-8-ylbenzamide?
The IUPAC name of 2-[(2S)-2-(1,3-dihydroxyisoindol-2-yl)propyl]-6-fluoro-N-quinolin-8-ylbenzamide (CID 162353981) is 2-[(2S)-2-(1,3-dihydroxyisoindol-2-yl)propyl]-6-fluoro-N-quinolin-8-ylbenzamide.
What is the SMILES notation for 2-[(2S)-2-(1,3-dihydroxyisoindol-2-yl)propyl]-6-fluoro-N-quinolin-8-ylbenzamide?
The canonical SMILES for 2-[(2S)-2-(1,3-dihydroxyisoindol-2-yl)propyl]-6-fluoro-N-quinolin-8-ylbenzamide is C[C@@H](Cc1cccc(F)c1C(=O)Nc1cccc2cccnc12)n1c(O)c2ccccc2c1O.
What is the InChIKey of 2-[(2S)-2-(1,3-dihydroxyisoindol-2-yl)propyl]-6-fluoro-N-quinolin-8-ylbenzamide?
The InChIKey is WQXVMBIPUGJEQP-INIZCTEOSA-N. The full InChI is InChI=1S/C27H22FN3O3/c1-16(31-26(33)19-10-2-3-11-20(19)27(31)34)15-18-8-4-12-21(28)23(18)25(32)30-22-13-5-7-17-9-6-14-29-24(17)22/h2-14,16,33-34H,15H2,1H3,(H,30,32)/t16-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-dihydroxyisoindol-2-yl)propyl]-6-fluoro-N-quinolin-8-ylbenzamide?
2-[(2S)-2-(1,3-dihydroxyisoindol-2-yl)propyl]-6-fluoro-N-quinolin-8-ylbenzamide has a molecular weight of 455.49 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1,3-dihydroxyisoindol-2-yl)propyl]-6-fluoro-N-quinolin-8-ylbenzamide is sourced from PubChem (CID 162353981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).