4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

C30H29F3N4O — CID 50939596

IUPAC4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(Cc2cccc(F)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C30H29F3N4O/c1-18-24(12-19-5-4-6-20(31)11-19)35-25-14-21(32)13-23(33)27(25)28(18)37-17-30(2,3)29-26(37)15-22(16-34-29)36-7-9-38-10-8-36/h4-6,11,13-16H,7-10,12,17H2,1-3H3
InChIKeyBOVTUFXDFCTEJN-UHFFFAOYSA-N
MW518.58 g/mol
LogP6.21
Rot. Bonds4

About 4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine

4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 50939596) has the molecular formula C30H29F3N4O and a molecular weight of 518.58 g/mol. Its IUPAC name is 4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

Molecular Properties

Compound Name4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID50939596
Molecular FormulaC30H29F3N4O
Molecular Weight518.58 g/mol
Exact Mass518.23
IUPAC Name4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(Cc2cccc(F)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C30H29F3N4O/c1-18-24(12-19-5-4-6-20(31)11-19)35-25-14-21(32)13-23(33)27(25)28(18)37-17-30(2,3)29-26(37)15-22(16-34-29)36-7-9-38-10-8-36/h4-6,11,13-16H,7-10,12,17H2,1-3H3
InChIKeyBOVTUFXDFCTEJN-UHFFFAOYSA-N
XLogP6.21
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-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-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The IUPAC name of 4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 50939596) is 4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.
What is the SMILES notation for 4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The canonical SMILES for 4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1c(Cc2cccc(F)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21.
What is the InChIKey of 4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is BOVTUFXDFCTEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O/c1-18-24(12-19-5-4-6-20(31)11-19)35-25-14-21(32)13-23(33)27(25)28(18)37-17-30(2,3)29-26(37)15-22(16-34-29)36-7-9-38-10-8-36/h4-6,11,13-16H,7-10,12,17H2,1-3H3.
What are the key properties of 4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 518.58 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5,7-difluoro-2-[(3-fluorophenyl)methyl]-3-methylquinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 50939596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).