4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

C49H48ClF2N5O — CID 67513293

IUPAC4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1cc(C)cc(-c2nc3cc(F)ccc3c(Cl)c2C)c1.Cc1cc(C)cc(-c2nc3cc(F)ccc3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1
InChIInChI=1S/C31H33FN4O.C18H15ClFN/c1-19-12-20(2)14-22(13-19)28-21(3)29(25-7-6-23(32)15-26(25)34-28)36-18-31(4,5)30-27(36)16-24(17-33-30)35-8-10-37-11-9-35;1-10-6-11(2)8-13(7-10)18-12(3)17(19)15-5-4-14(20)9-16(15)21-18/h6-7,12-17H,8-11,18H2,1-5H3;4-9H,1-3H3
InChIKeyXICKXABNLCFJLC-UHFFFAOYSA-N
MW796.41 g/mol
LogP12.25
Rot. Bonds4

About 4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 67513293) has the molecular formula C49H48ClF2N5O and a molecular weight of 796.41 g/mol. Its IUPAC name is 4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

Compound Name4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID67513293
Molecular FormulaC49H48ClF2N5O
Molecular Weight796.41 g/mol
Exact Mass795.35
IUPAC Name4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1cc(C)cc(-c2nc3cc(F)ccc3c(Cl)c2C)c1.Cc1cc(C)cc(-c2nc3cc(F)ccc3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1
InChIInChI=1S/C31H33FN4O.C18H15ClFN/c1-19-12-20(2)14-22(13-19)28-21(3)29(25-7-6-23(32)15-26(25)34-28)36-18-31(4,5)30-27(36)16-24(17-33-30)35-8-10-37-11-9-35;1-10-6-11(2)8-13(7-10)18-12(3)17(19)15-5-4-14(20)9-16(15)21-18/h6-7,12-17H,8-11,18H2,1-5H3;4-9H,1-3H3
InChIKeyXICKXABNLCFJLC-UHFFFAOYSA-N
XLogP12.25
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.41
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The IUPAC name of 4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 67513293) is 4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.
What is the SMILES notation for 4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The canonical SMILES for 4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1cc(C)cc(-c2nc3cc(F)ccc3c(Cl)c2C)c1.Cc1cc(C)cc(-c2nc3cc(F)ccc3c(N3CC(C)(C)c4ncc(N5CCOCC5)cc43)c2C)c1.
What is the InChIKey of 4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is XICKXABNLCFJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O.C18H15ClFN/c1-19-12-20(2)14-22(13-19)28-21(3)29(25-7-6-23(32)15-26(25)34-28)36-18-31(4,5)30-27(36)16-24(17-33-30)35-8-10-37-11-9-35;1-10-6-11(2)8-13(7-10)18-12(3)17(19)15-5-4-14(20)9-16(15)21-18/h6-7,12-17H,8-11,18H2,1-5H3;4-9H,1-3H3.
What are the key properties of 4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 796.41 g/mol, XLogP of 12.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinoline;4-[1-[2-(3,5-dimethylphenyl)-7-fluoro-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 67513293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).