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

C38H33F4N3O3S — CID 169136081

IUPAC1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(-c3nc(-c4ccc5c(c4)CN(C)CC5(F)F)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1
InChIInChI=1S/C38H33F4N3O3S/c1-4-32(46)45-11-9-22-5-6-24(15-25(22)20-45)36-34(33-30(40)17-27(39)18-31(33)48-13-12-47-3)37-28(10-14-49-37)35(43-36)23-7-8-29-26(16-23)19-44(2)21-38(29,41)42/h4-8,10,14-18H,1,9,11-13,19-21H2,2-3H3
InChIKeyKRTPVARFUXIWHR-UHFFFAOYSA-N
MW687.76 g/mol
LogP8.21
Rot. Bonds8

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

1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 169136081) has the molecular formula C38H33F4N3O3S and a molecular weight of 687.76 g/mol. Its IUPAC name is 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID169136081
Molecular FormulaC38H33F4N3O3S
Molecular Weight687.76 g/mol
Exact Mass687.22
IUPAC Name1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(-c3nc(-c4ccc5c(c4)CN(C)CC5(F)F)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1
InChIInChI=1S/C38H33F4N3O3S/c1-4-32(46)45-11-9-22-5-6-24(15-25(22)20-45)36-34(33-30(40)17-27(39)18-31(33)48-13-12-47-3)37-28(10-14-49-37)35(43-36)23-7-8-29-26(16-23)19-44(2)21-38(29,41)42/h4-8,10,14-18H,1,9,11-13,19-21H2,2-3H3
InChIKeyKRTPVARFUXIWHR-UHFFFAOYSA-N
XLogP8.21
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.76
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 169136081) is 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(-c3nc(-c4ccc5c(c4)CN(C)CC5(F)F)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2C1.
What is the InChIKey of 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is KRTPVARFUXIWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F4N3O3S/c1-4-32(46)45-11-9-22-5-6-24(15-25(22)20-45)36-34(33-30(40)17-27(39)18-31(33)48-13-12-47-3)37-28(10-14-49-37)35(43-36)23-7-8-29-26(16-23)19-44(2)21-38(29,41)42/h4-8,10,14-18H,1,9,11-13,19-21H2,2-3H3.
What are the key properties of 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 687.76 g/mol, XLogP of 8.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 169136081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).