4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

C53H42ClF4N5O — CID 67513274

IUPAC4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(-c2cccc3ccccc23)nc2cc(F)cc(F)c2c1Cl.Cc1c(-c2cccc3ccccc23)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C33H30F2N4O.C20H12ClF2N/c1-20-30(25-10-6-8-21-7-4-5-9-24(21)25)37-27-16-22(34)15-26(35)29(27)31(20)39-19-33(2,3)32-28(39)17-23(18-36-32)38-11-13-40-14-12-38;1-11-19(21)18-16(23)9-13(22)10-17(18)24-20(11)15-8-4-6-12-5-2-3-7-14(12)15/h4-10,15-18H,11-14,19H2,1-3H3;2-10H,1H3
InChIKeyCJKQYPCUGBIVCA-UHFFFAOYSA-N
MW876.40 g/mol
LogP13.60
Rot. Bonds4

About 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 67513274) has the molecular formula C53H42ClF4N5O and a molecular weight of 876.40 g/mol. Its IUPAC name is 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

Compound Name4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID67513274
Molecular FormulaC53H42ClF4N5O
Molecular Weight876.40 g/mol
Exact Mass875.30
IUPAC Name4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(-c2cccc3ccccc23)nc2cc(F)cc(F)c2c1Cl.Cc1c(-c2cccc3ccccc23)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C33H30F2N4O.C20H12ClF2N/c1-20-30(25-10-6-8-21-7-4-5-9-24(21)25)37-27-16-22(34)15-26(35)29(27)31(20)39-19-33(2,3)32-28(39)17-23(18-36-32)38-11-13-40-14-12-38;1-11-19(21)18-16(23)9-13(22)10-17(18)24-20(11)15-8-4-6-12-5-2-3-7-14(12)15/h4-10,15-18H,11-14,19H2,1-3H3;2-10H,1H3
InChIKeyCJKQYPCUGBIVCA-UHFFFAOYSA-N
XLogP13.60
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.40
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-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-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The IUPAC name of 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 67513274) is 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.
What is the SMILES notation for 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The canonical SMILES for 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1c(-c2cccc3ccccc23)nc2cc(F)cc(F)c2c1Cl.Cc1c(-c2cccc3ccccc23)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21.
What is the InChIKey of 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is CJKQYPCUGBIVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N4O.C20H12ClF2N/c1-20-30(25-10-6-8-21-7-4-5-9-24(21)25)37-27-16-22(34)15-26(35)29(27)31(20)39-19-33(2,3)32-28(39)17-23(18-36-32)38-11-13-40-14-12-38;1-11-19(21)18-16(23)9-13(22)10-17(18)24-20(11)15-8-4-6-12-5-2-3-7-14(12)15/h4-10,15-18H,11-14,19H2,1-3H3;2-10H,1H3.
What are the key properties of 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 876.40 g/mol, XLogP of 13.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;4-[1-(5,7-difluoro-3-methyl-2-naphthalen-1-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 67513274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).