4-[7-[5,7-difluoro-3-methyl-2-(1-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine

C31H30F2N4O — CID 67513092

About 4-[7-[5,7-difluoro-3-methyl-2-(1-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine

4-[7-[5,7-difluoro-3-methyl-2-(1-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 67513092) has the molecular formula C31H30F2N4O and a molecular weight of 512.60 g/mol. Its IUPAC name is 4-[7-[5,7-difluoro-3-methyl-2-(1-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

• Compound Name: 4-[7-[5,7-difluoro-3-methyl-2-(1-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine
• PubChem CID: 67513092
• Molecular Formula: C31H30F2N4O
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.24
• IUPAC Name: 4-[7-[5,7-difluoro-3-methyl-2-(1-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine
• SMILES: C=C(c1ccccc1)c1nc2cc(F)cc(F)c2c(-c2c(N3CCOCC3)cnc3c2NCC3(C)C)c1C
• InChI: InChI=1S/C31H30F2N4O/c1-18(20-8-6-5-7-9-20)28-19(2)25(26-22(33)14-21(32)15-23(26)36-28)27-24(37-10-12-38-13-11-37)16-34-30-29(27)35-17-31(30,3)4/h5-9,14-16,35H,1,10-13,17H2,2-4H3
• InChIKey: FSZVJCUIAUMRKA-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[7-[5,7-difluoro-3-methyl-2-(1-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine?

The IUPAC name of 4-[7-[5,7-difluoro-3-methyl-2-(1-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 67513092) is 4-[7-[5,7-difluoro-3-methyl-2-(1-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine.

What is the SMILES notation for 4-[7-[5,7-difluoro-3-methyl-2-(1-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine?

The canonical SMILES for 4-[7-[5,7-difluoro-3-methyl-2-(1-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine is C=C(c1ccccc1)c1nc2cc(F)cc(F)c2c(-c2c(N3CCOCC3)cnc3c2NCC3(C)C)c1C.

What is the InChIKey of 4-[7-[5,7-difluoro-3-methyl-2-(1-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine?

The InChIKey is FSZVJCUIAUMRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O/c1-18(20-8-6-5-7-9-20)28-19(2)25(26-22(33)14-21(32)15-23(26)36-28)27-24(37-10-12-38-13-11-37)16-34-30-29(27)35-17-31(30,3)4/h5-9,14-16,35H,1,10-13,17H2,2-4H3.

What are the key properties of 4-[7-[5,7-difluoro-3-methyl-2-(1-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine?

4-[7-[5,7-difluoro-3-methyl-2-(1-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 512.60 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[5,7-difluoro-3-methyl-2-(1-phenylethenyl)quinolin-4-yl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 67513092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).