1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one

C39H36F4N4O4S — CID 169135046

IUPAC1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ncc(-c3nc(-c4ccc5c(c4)CN(CCOC)CC5(F)F)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1
InChIInChI=1S/C39H36F4N4O4S/c1-4-33(48)47-9-7-31-26(21-47)16-24(19-44-31)37-35(34-30(41)17-27(40)18-32(34)51-13-12-50-3)38-28(8-14-52-38)36(45-37)23-5-6-29-25(15-23)20-46(10-11-49-2)22-39(29,42)43/h4-6,8,14-19H,1,7,9-13,20-22H2,2-3H3
InChIKeyXQJVPWPCGOCKAB-UHFFFAOYSA-N
MW732.80 g/mol
LogP7.62
Rot. Bonds11

About 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one

1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (PubChem CID 169135046) has the molecular formula C39H36F4N4O4S and a molecular weight of 732.80 g/mol. Its IUPAC name is 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
PubChem CID169135046
Molecular FormulaC39H36F4N4O4S
Molecular Weight732.80 g/mol
Exact Mass732.24
IUPAC Name1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ncc(-c3nc(-c4ccc5c(c4)CN(CCOC)CC5(F)F)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1
InChIInChI=1S/C39H36F4N4O4S/c1-4-33(48)47-9-7-31-26(21-47)16-24(19-44-31)37-35(34-30(41)17-27(40)18-32(34)51-13-12-50-3)38-28(8-14-52-38)36(45-37)23-5-6-29-25(15-23)20-46(10-11-49-2)22-39(29,42)43/h4-6,8,14-19H,1,7,9-13,20-22H2,2-3H3
InChIKeyXQJVPWPCGOCKAB-UHFFFAOYSA-N
XLogP7.62
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (CID 169135046) is 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ncc(-c3nc(-c4ccc5c(c4)CN(CCOC)CC5(F)F)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1.
What is the InChIKey of 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
The InChIKey is XQJVPWPCGOCKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F4N4O4S/c1-4-33(48)47-9-7-31-26(21-47)16-24(19-44-31)37-35(34-30(41)17-27(40)18-32(34)51-13-12-50-3)38-28(8-14-52-38)36(45-37)23-5-6-29-25(15-23)20-46(10-11-49-2)22-39(29,42)43/h4-6,8,14-19H,1,7,9-13,20-22H2,2-3H3.
What are the key properties of 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one has a molecular weight of 732.80 g/mol, XLogP of 7.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-[4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinolin-7-yl]thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 169135046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).