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

C49H46ClF4N5O — CID 67513528

IUPAC4-chloro-5,7-difluoro-3-methyl-2-(2-phenylethyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(CCc2ccccc2)nc2cc(F)cc(F)c2c1Cl.Cc1c(CCc2ccccc2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C31H32F2N4O.C18H14ClF2N/c1-20-25(10-9-21-7-5-4-6-8-21)35-26-16-22(32)15-24(33)28(26)29(20)37-19-31(2,3)30-27(37)17-23(18-34-30)36-11-13-38-14-12-36;1-11-15(8-7-12-5-3-2-4-6-12)22-16-10-13(20)9-14(21)17(16)18(11)19/h4-8,15-18H,9-14,19H2,1-3H3;2-6,9-10H,7-8H2,1H3
InChIKeyWNAQZGYWXGTPRE-UHFFFAOYSA-N
MW832.39 g/mol
LogP11.53
Rot. Bonds8

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

4-chloro-5,7-difluoro-3-methyl-2-(2-phenylethyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 67513528) has the molecular formula C49H46ClF4N5O and a molecular weight of 832.39 g/mol. Its IUPAC name is 4-chloro-5,7-difluoro-3-methyl-2-(2-phenylethyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-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-(2-phenylethyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID67513528
Molecular FormulaC49H46ClF4N5O
Molecular Weight832.39 g/mol
Exact Mass831.33
IUPAC Name4-chloro-5,7-difluoro-3-methyl-2-(2-phenylethyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(CCc2ccccc2)nc2cc(F)cc(F)c2c1Cl.Cc1c(CCc2ccccc2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C31H32F2N4O.C18H14ClF2N/c1-20-25(10-9-21-7-5-4-6-8-21)35-26-16-22(32)15-24(33)28(26)29(20)37-19-31(2,3)30-27(37)17-23(18-34-30)36-11-13-38-14-12-36;1-11-15(8-7-12-5-3-2-4-6-12)22-16-10-13(20)9-14(21)17(16)18(11)19/h4-8,15-18H,9-14,19H2,1-3H3;2-6,9-10H,7-8H2,1H3
InChIKeyWNAQZGYWXGTPRE-UHFFFAOYSA-N
XLogP11.53
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.39
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-chloro-5,7-difluoro-3-methyl-2-(2-phenylethyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-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-(2-phenylethyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-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-(2-phenylethyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 67513528) is 4-chloro-5,7-difluoro-3-methyl-2-(2-phenylethyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-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-(2-phenylethyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-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-(2-phenylethyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1c(CCc2ccccc2)nc2cc(F)cc(F)c2c1Cl.Cc1c(CCc2ccccc2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21.
What is the InChIKey of 4-chloro-5,7-difluoro-3-methyl-2-(2-phenylethyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is WNAQZGYWXGTPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O.C18H14ClF2N/c1-20-25(10-9-21-7-5-4-6-8-21)35-26-16-22(32)15-24(33)28(26)29(20)37-19-31(2,3)30-27(37)17-23(18-34-30)36-11-13-38-14-12-36;1-11-15(8-7-12-5-3-2-4-6-12)22-16-10-13(20)9-14(21)17(16)18(11)19/h4-8,15-18H,9-14,19H2,1-3H3;2-6,9-10H,7-8H2,1H3.
What are the key properties of 4-chloro-5,7-difluoro-3-methyl-2-(2-phenylethyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-chloro-5,7-difluoro-3-methyl-2-(2-phenylethyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 832.39 g/mol, XLogP of 11.53, 8 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-(2-phenylethyl)quinoline;4-[1-[5,7-difluoro-3-methyl-2-(2-phenylethyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 67513528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).