2-[5-(3,4-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetonitrile

C20H18F2N2O — CID 58956466

IUPAC2-[5-(3,4-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetonitrile
SMILESN#CCc1ccc2c(c1)C1OCCCC1C(c1ccc(F)c(F)c1)N2
InChIInChI=1S/C20H18F2N2O/c21-16-5-4-13(11-17(16)22)19-14-2-1-9-25-20(14)15-10-12(7-8-23)3-6-18(15)24-19/h3-6,10-11,14,19-20,24H,1-2,7,9H2
InChIKeyMGGLPYMNWHKEKR-UHFFFAOYSA-N
MW340.37 g/mol
LogP4.67
Rot. Bonds2

About 2-[5-(3,4-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetonitrile

2-[5-(3,4-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetonitrile (PubChem CID 58956466) has the molecular formula C20H18F2N2O and a molecular weight of 340.37 g/mol. Its IUPAC name is 2-[5-(3,4-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3,4-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetonitrile
PubChem CID58956466
Molecular FormulaC20H18F2N2O
Molecular Weight340.37 g/mol
Exact Mass340.14
IUPAC Name2-[5-(3,4-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetonitrile
SMILESN#CCc1ccc2c(c1)C1OCCCC1C(c1ccc(F)c(F)c1)N2
InChIInChI=1S/C20H18F2N2O/c21-16-5-4-13(11-17(16)22)19-14-2-1-9-25-20(14)15-10-12(7-8-23)3-6-18(15)24-19/h3-6,10-11,14,19-20,24H,1-2,7,9H2
InChIKeyMGGLPYMNWHKEKR-UHFFFAOYSA-N
XLogP4.67
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetonitrile?
The IUPAC name of 2-[5-(3,4-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetonitrile (CID 58956466) is 2-[5-(3,4-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3,4-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetonitrile?
The canonical SMILES for 2-[5-(3,4-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetonitrile is N#CCc1ccc2c(c1)C1OCCCC1C(c1ccc(F)c(F)c1)N2.
What is the InChIKey of 2-[5-(3,4-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetonitrile?
The InChIKey is MGGLPYMNWHKEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O/c21-16-5-4-13(11-17(16)22)19-14-2-1-9-25-20(14)15-10-12(7-8-23)3-6-18(15)24-19/h3-6,10-11,14,19-20,24H,1-2,7,9H2.
What are the key properties of 2-[5-(3,4-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetonitrile?
2-[5-(3,4-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetonitrile has a molecular weight of 340.37 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-difluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetonitrile is sourced from PubChem (CID 58956466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).