7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one

C31H40FN3O4 — CID 175964038

IUPAC7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one
SMILESCOC1CN(C2CCC(C3(C)Cc4c(F)c5c(c(C)c4O3)C(=O)N(Cc3c(C)cc(C)[nH]c3=O)CC5)CC2)C1
InChIInChI=1S/C31H40FN3O4/c1-17-12-18(2)33-29(36)25(17)16-34-11-10-23-26(30(34)37)19(3)28-24(27(23)32)13-31(4,39-28)20-6-8-21(9-7-20)35-14-22(15-35)38-5/h12,20-22H,6-11,13-16H2,1-5H3,(H,33,36)
InChIKeyGZFVUFKBLMTAFX-UHFFFAOYSA-N
MW537.68 g/mol
LogP4.22
Rot. Bonds5

About 7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one

7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one (PubChem CID 175964038) has the molecular formula C31H40FN3O4 and a molecular weight of 537.68 g/mol. Its IUPAC name is 7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one.

Molecular Properties

Compound Name7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one
PubChem CID175964038
Molecular FormulaC31H40FN3O4
Molecular Weight537.68 g/mol
Exact Mass537.30
IUPAC Name7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one
SMILESCOC1CN(C2CCC(C3(C)Cc4c(F)c5c(c(C)c4O3)C(=O)N(Cc3c(C)cc(C)[nH]c3=O)CC5)CC2)C1
InChIInChI=1S/C31H40FN3O4/c1-17-12-18(2)33-29(36)25(17)16-34-11-10-23-26(30(34)37)19(3)28-24(27(23)32)13-31(4,39-28)20-6-8-21(9-7-20)35-14-22(15-35)38-5/h12,20-22H,6-11,13-16H2,1-5H3,(H,33,36)
InChIKeyGZFVUFKBLMTAFX-UHFFFAOYSA-N
XLogP4.22
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one?
The IUPAC name of 7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one (CID 175964038) is 7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one.
What is the SMILES notation for 7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one?
The canonical SMILES for 7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one is COC1CN(C2CCC(C3(C)Cc4c(F)c5c(c(C)c4O3)C(=O)N(Cc3c(C)cc(C)[nH]c3=O)CC5)CC2)C1.
What is the InChIKey of 7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one?
The InChIKey is GZFVUFKBLMTAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN3O4/c1-17-12-18(2)33-29(36)25(17)16-34-11-10-23-26(30(34)37)19(3)28-24(27(23)32)13-31(4,39-28)20-6-8-21(9-7-20)35-14-22(15-35)38-5/h12,20-22H,6-11,13-16H2,1-5H3,(H,33,36).
What are the key properties of 7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one?
7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one has a molecular weight of 537.68 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one is sourced from PubChem (CID 175964038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).