7-[4-[2-[benzyl(methyl)amino]-1-fluoroethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoroquinolin-4-one

C28H29F4N3O2 — CID 68799869

IUPAC7-[4-[2-[benzyl(methyl)amino]-1-fluoroethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoroquinolin-4-one
SMILESCN(CC(F)=C1CCN(c2c(F)cc3c(=O)ccn(C4CC4)c3c2OC(F)F)CC1)Cc1ccccc1
InChIInChI=1S/C28H29F4N3O2/c1-33(16-18-5-3-2-4-6-18)17-23(30)19-9-12-34(13-10-19)26-22(29)15-21-24(36)11-14-35(20-7-8-20)25(21)27(26)37-28(31)32/h2-6,11,14-15,20,28H,7-10,12-13,16-17H2,1H3
InChIKeyNLCDVPDIZYSFHL-UHFFFAOYSA-N
MW515.55 g/mol
LogP6.03
Rot. Bonds8

About 7-[4-[2-[benzyl(methyl)amino]-1-fluoroethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoroquinolin-4-one

7-[4-[2-[benzyl(methyl)amino]-1-fluoroethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoroquinolin-4-one (PubChem CID 68799869) has the molecular formula C28H29F4N3O2 and a molecular weight of 515.55 g/mol. Its IUPAC name is 7-[4-[2-[benzyl(methyl)amino]-1-fluoroethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoroquinolin-4-one.

Molecular Properties

Compound Name7-[4-[2-[benzyl(methyl)amino]-1-fluoroethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoroquinolin-4-one
PubChem CID68799869
Molecular FormulaC28H29F4N3O2
Molecular Weight515.55 g/mol
Exact Mass515.22
IUPAC Name7-[4-[2-[benzyl(methyl)amino]-1-fluoroethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoroquinolin-4-one
SMILESCN(CC(F)=C1CCN(c2c(F)cc3c(=O)ccn(C4CC4)c3c2OC(F)F)CC1)Cc1ccccc1
InChIInChI=1S/C28H29F4N3O2/c1-33(16-18-5-3-2-4-6-18)17-23(30)19-9-12-34(13-10-19)26-22(29)15-21-24(36)11-14-35(20-7-8-20)25(21)27(26)37-28(31)32/h2-6,11,14-15,20,28H,7-10,12-13,16-17H2,1H3
InChIKeyNLCDVPDIZYSFHL-UHFFFAOYSA-N
XLogP6.03
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[benzyl(methyl)amino]-1-fluoroethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoroquinolin-4-one?
The IUPAC name of 7-[4-[2-[benzyl(methyl)amino]-1-fluoroethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoroquinolin-4-one (CID 68799869) is 7-[4-[2-[benzyl(methyl)amino]-1-fluoroethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoroquinolin-4-one.
What is the SMILES notation for 7-[4-[2-[benzyl(methyl)amino]-1-fluoroethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoroquinolin-4-one?
The canonical SMILES for 7-[4-[2-[benzyl(methyl)amino]-1-fluoroethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoroquinolin-4-one is CN(CC(F)=C1CCN(c2c(F)cc3c(=O)ccn(C4CC4)c3c2OC(F)F)CC1)Cc1ccccc1.
What is the InChIKey of 7-[4-[2-[benzyl(methyl)amino]-1-fluoroethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoroquinolin-4-one?
The InChIKey is NLCDVPDIZYSFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N3O2/c1-33(16-18-5-3-2-4-6-18)17-23(30)19-9-12-34(13-10-19)26-22(29)15-21-24(36)11-14-35(20-7-8-20)25(21)27(26)37-28(31)32/h2-6,11,14-15,20,28H,7-10,12-13,16-17H2,1H3.
What are the key properties of 7-[4-[2-[benzyl(methyl)amino]-1-fluoroethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoroquinolin-4-one?
7-[4-[2-[benzyl(methyl)amino]-1-fluoroethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoroquinolin-4-one has a molecular weight of 515.55 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-[benzyl(methyl)amino]-1-fluoroethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoroquinolin-4-one is sourced from PubChem (CID 68799869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).