2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid

C27H24FN3O3 — CID 170173788

IUPAC2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2cc(N3Cc4ccc(F)cc4C3)cc(=O)n2c1
InChIInChI=1S/C27H24FN3O3/c1-16-9-23(17(2)29-24-6-4-3-5-22(24)27(33)34)25-11-21(12-26(32)31(25)13-16)30-14-18-7-8-20(28)10-19(18)15-30/h3-13,17,29H,14-15H2,1-2H3,(H,33,34)/t17-/m1/s1
InChIKeyLZQPMOGCYFPIIB-QGZVFWFLSA-N
MW457.51 g/mol
LogP5.14
Rot. Bonds5

About 2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid (PubChem CID 170173788) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid
PubChem CID170173788
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2cc(N3Cc4ccc(F)cc4C3)cc(=O)n2c1
InChIInChI=1S/C27H24FN3O3/c1-16-9-23(17(2)29-24-6-4-3-5-22(24)27(33)34)25-11-21(12-26(32)31(25)13-16)30-14-18-7-8-20(28)10-19(18)15-30/h3-13,17,29H,14-15H2,1-2H3,(H,33,34)/t17-/m1/s1
InChIKeyLZQPMOGCYFPIIB-QGZVFWFLSA-N
XLogP5.14
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 170173751
2-[1-[2-(azetidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971605
2-[1-[7-methyl-2-(4-methyl-3-oxopiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971738
2-[[(1R)-1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 171520304
2-[[(1R)-1-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971462
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid
CID 170174026
2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971428
2-[[(1R)-1-(3-fluoro-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 170971202
2-[[(1R)-1-[7-methyl-2-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 171520283
2-[[(1S)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylbenzamide
CID 176692804
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170173825
2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid
CID 170173718

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid (CID 170173788) is 2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2cc(N3Cc4ccc(F)cc4C3)cc(=O)n2c1.
What is the InChIKey of 2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid?
The InChIKey is LZQPMOGCYFPIIB-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-16-9-23(17(2)29-24-6-4-3-5-22(24)27(33)34)25-11-21(12-26(32)31(25)13-16)30-14-18-7-8-20(28)10-19(18)15-30/h3-13,17,29H,14-15H2,1-2H3,(H,33,34)/t17-/m1/s1.
What are the key properties of 2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid has a molecular weight of 457.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[8-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170173788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).