(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3,4-difluorophenyl)methyl]-6-methylmorpholine-2-carboxamide

C23H20F2N4O2 — CID 118006717

IUPAC(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3,4-difluorophenyl)methyl]-6-methylmorpholine-2-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C(=O)NCc2ccc(F)c(F)c2)O1
InChIInChI=1S/C23H20F2N4O2/c1-14-12-29(20-7-5-16(10-26)22-17(20)3-2-8-27-22)13-21(31-14)23(30)28-11-15-4-6-18(24)19(25)9-15/h2-9,14,21H,11-13H2,1H3,(H,28,30)/t14-,21-/m1/s1
InChIKeyFGBGSYYEELCPJT-SPLOXXLWSA-N
MW422.44 g/mol
LogP3.29
Rot. Bonds4

About (2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3,4-difluorophenyl)methyl]-6-methylmorpholine-2-carboxamide

(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3,4-difluorophenyl)methyl]-6-methylmorpholine-2-carboxamide (PubChem CID 118006717) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is (2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3,4-difluorophenyl)methyl]-6-methylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3,4-difluorophenyl)methyl]-6-methylmorpholine-2-carboxamide
PubChem CID118006717
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3,4-difluorophenyl)methyl]-6-methylmorpholine-2-carboxamide
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C(=O)NCc2ccc(F)c(F)c2)O1
InChIInChI=1S/C23H20F2N4O2/c1-14-12-29(20-7-5-16(10-26)22-17(20)3-2-8-27-22)13-21(31-14)23(30)28-11-15-4-6-18(24)19(25)9-15/h2-9,14,21H,11-13H2,1H3,(H,28,30)/t14-,21-/m1/s1
InChIKeyFGBGSYYEELCPJT-SPLOXXLWSA-N
XLogP3.29
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3,4-difluorophenyl)methyl]-6-methylmorpholine-2-carboxamide?
The IUPAC name of (2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3,4-difluorophenyl)methyl]-6-methylmorpholine-2-carboxamide (CID 118006717) is (2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3,4-difluorophenyl)methyl]-6-methylmorpholine-2-carboxamide.
What is the SMILES notation for (2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3,4-difluorophenyl)methyl]-6-methylmorpholine-2-carboxamide?
The canonical SMILES for (2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3,4-difluorophenyl)methyl]-6-methylmorpholine-2-carboxamide is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C(=O)NCc2ccc(F)c(F)c2)O1.
What is the InChIKey of (2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3,4-difluorophenyl)methyl]-6-methylmorpholine-2-carboxamide?
The InChIKey is FGBGSYYEELCPJT-SPLOXXLWSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c1-14-12-29(20-7-5-16(10-26)22-17(20)3-2-8-27-22)13-21(31-14)23(30)28-11-15-4-6-18(24)19(25)9-15/h2-9,14,21H,11-13H2,1H3,(H,28,30)/t14-,21-/m1/s1.
What are the key properties of (2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3,4-difluorophenyl)methyl]-6-methylmorpholine-2-carboxamide?
(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3,4-difluorophenyl)methyl]-6-methylmorpholine-2-carboxamide has a molecular weight of 422.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3,4-difluorophenyl)methyl]-6-methylmorpholine-2-carboxamide is sourced from PubChem (CID 118006717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).