5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione

C51H33Cl3F2N6O4 — CID 145483327

IUPAC5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
SMILESCCc1ncc(F)cc1-c1nc2c(Cl)cccc2cc1[C@H](C)N1C(=O)c2ccc(Cc3ccc4cc([C@H](C)N5C(=O)c6ccccc6C5=O)c(-c5cc(F)cnc5Cl)nc4c3Cl)cc2C1=O
InChIInChI=1S/C51H33Cl3F2N6O4/c1-4-41-38(20-30(55)22-57-41)45-35(18-28-8-7-11-40(52)43(28)59-45)24(2)62-50(65)34-15-12-26(17-37(34)51(62)66)16-27-13-14-29-19-36(25(3)61-48(63)32-9-5-6-10-33(32)49(61)64)46(60-44(29)42(27)53)39-21-31(56)23-58-47(39)54/h5-15,17-25H,4,16H2,1-3H3/t24-,25-/m0/s1
InChIKeyVUXGNWBFLJENBY-DQEYMECFSA-N
MW938.22 g/mol
LogP12.01
Rot. Bonds9

About 5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione

5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 145483327) has the molecular formula C51H33Cl3F2N6O4 and a molecular weight of 938.22 g/mol. Its IUPAC name is 5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
PubChem CID145483327
Molecular FormulaC51H33Cl3F2N6O4
Molecular Weight938.22 g/mol
Exact Mass936.16
IUPAC Name5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
SMILESCCc1ncc(F)cc1-c1nc2c(Cl)cccc2cc1[C@H](C)N1C(=O)c2ccc(Cc3ccc4cc([C@H](C)N5C(=O)c6ccccc6C5=O)c(-c5cc(F)cnc5Cl)nc4c3Cl)cc2C1=O
InChIInChI=1S/C51H33Cl3F2N6O4/c1-4-41-38(20-30(55)22-57-41)45-35(18-28-8-7-11-40(52)43(28)59-45)24(2)62-50(65)34-15-12-26(17-37(34)51(62)66)16-27-13-14-29-19-36(25(3)61-48(63)32-9-5-6-10-33(32)49(61)64)46(60-44(29)42(27)53)39-21-31(56)23-58-47(39)54/h5-15,17-25H,4,16H2,1-3H3/t24-,25-/m0/s1
InChIKeyVUXGNWBFLJENBY-DQEYMECFSA-N
XLogP12.01
TPSA126.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.22
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[3-(6-Chloroquinolin-2-yl)-6-fluoroindol-1-yl]butyl]isoindole-1,3-dione
CID 18729481
2-[(1R)-1-[8-chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
CID 57707878
2-[(1R)-1-[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
CID 57707957
2-[(1R)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
CID 57707961
2-((S)-1-(8-chloro-2-(2-ethyl-5-fluoropyridin-3-yl)quinolin-3-yl)ethyl)isoindoline-1,3-dione
CID 68941408
2-[(1S)-1-[8-chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
CID 68947253
2-[1-[8-Chloro-2-(5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
CID 76599357
2-[1-[8-Chloro-2-(2-chloro-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
CID 76599371
2-[1-[8-Chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione
CID 76599372
2-((S)-1-(8-chloro-2-(2-chloro-5-fluoropyridin-3-yl)quinolin-3-yl)-ethyl)isoindoline-1,3-dione
CID 86630634
N-[[8-chloro-2-(6-fluoro-7-methyl-1H-indol-3-yl)quinolin-5-yl]methyl]-2-(7-methyl-1H-indol-3-yl)quinoline-5-carboxamide
CID 123386014
N-[[8-chloro-2-(7-fluoro-1H-indol-3-yl)quinolin-5-yl]methyl]-2-(7-fluoro-1H-indol-3-yl)quinoline-5-carboxamide
CID 126544243

Frequently Asked Questions

What is the IUPAC name of 5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione (CID 145483327) is 5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione is CCc1ncc(F)cc1-c1nc2c(Cl)cccc2cc1[C@H](C)N1C(=O)c2ccc(Cc3ccc4cc([C@H](C)N5C(=O)c6ccccc6C5=O)c(-c5cc(F)cnc5Cl)nc4c3Cl)cc2C1=O.
What is the InChIKey of 5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
The InChIKey is VUXGNWBFLJENBY-DQEYMECFSA-N. The full InChI is InChI=1S/C51H33Cl3F2N6O4/c1-4-41-38(20-30(55)22-57-41)45-35(18-28-8-7-11-40(52)43(28)59-45)24(2)62-50(65)34-15-12-26(17-37(34)51(62)66)16-27-13-14-29-19-36(25(3)61-48(63)32-9-5-6-10-33(32)49(61)64)46(60-44(29)42(27)53)39-21-31(56)23-58-47(39)54/h5-15,17-25H,4,16H2,1-3H3/t24-,25-/m0/s1.
What are the key properties of 5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione?
5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 938.22 g/mol, XLogP of 12.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[8-chloro-2-(2-chloro-5-fluoro-3-pyridinyl)-3-[(1S)-1-(1,3-dioxoisoindol-2-yl)ethyl]quinolin-7-yl]methyl]-2-[(1S)-1-[8-chloro-2-(2-ethyl-5-fluoro-3-pyridinyl)quinolin-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 145483327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).