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

C47H42ClF4N5O — CID 67512517

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

2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline;4-[1-(2-benzyl-5,7-difluoro-3-methylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 67512517) has the molecular formula C47H42ClF4N5O and a molecular weight of 804.33 g/mol. Its IUPAC name is 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline;4-[1-(2-benzyl-5,7-difluoro-3-methylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

• Compound Name: 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline;4-[1-(2-benzyl-5,7-difluoro-3-methylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
• PubChem CID: 67512517
• Molecular Formula: C47H42ClF4N5O
• Molecular Weight: 804.33 g/mol
• Exact Mass: 803.30
• IUPAC Name: 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline;4-[1-(2-benzyl-5,7-difluoro-3-methylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
• SMILES: Cc1c(Cc2ccccc2)nc2cc(F)cc(F)c2c1Cl.Cc1c(Cc2ccccc2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
• InChI: InChI=1S/C30H30F2N4O.C17H12ClF2N/c1-19-24(13-20-7-5-4-6-8-20)34-25-15-21(31)14-23(32)27(25)28(19)36-18-30(2,3)29-26(36)16-22(17-33-29)35-9-11-37-12-10-35;1-10-14(7-11-5-3-2-4-6-11)21-15-9-12(19)8-13(20)16(15)17(10)18/h4-8,14-17H,9-13,18H2,1-3H3;2-6,8-9H,7H2,1H3
• InChIKey: OKQWIJAFVNFNMQ-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 54.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.33
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline;4-[1-(2-benzyl-5,7-difluoro-3-methylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

The IUPAC name of 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline;4-[1-(2-benzyl-5,7-difluoro-3-methylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 67512517) is 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline;4-[1-(2-benzyl-5,7-difluoro-3-methylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

What is the SMILES notation for 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline;4-[1-(2-benzyl-5,7-difluoro-3-methylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

The canonical SMILES for 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline;4-[1-(2-benzyl-5,7-difluoro-3-methylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1c(Cc2ccccc2)nc2cc(F)cc(F)c2c1Cl.Cc1c(Cc2ccccc2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21.

What is the InChIKey of 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline;4-[1-(2-benzyl-5,7-difluoro-3-methylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

The InChIKey is OKQWIJAFVNFNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O.C17H12ClF2N/c1-19-24(13-20-7-5-4-6-8-20)34-25-15-21(31)14-23(32)27(25)28(19)36-18-30(2,3)29-26(36)16-22(17-33-29)35-9-11-37-12-10-35;1-10-14(7-11-5-3-2-4-6-11)21-15-9-12(19)8-13(20)16(15)17(10)18/h4-8,14-17H,9-13,18H2,1-3H3;2-6,8-9H,7H2,1H3.

What are the key properties of 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline;4-[1-(2-benzyl-5,7-difluoro-3-methylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?

2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline;4-[1-(2-benzyl-5,7-difluoro-3-methylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 804.33 g/mol, XLogP of 11.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline;4-[1-(2-benzyl-5,7-difluoro-3-methylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 67512517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).