7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one

C36H34FN5O4S — CID 169135461

IUPAC7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESC=CC(=O)N1CCC(n2cc(-c3nc(-c4ccc5c(c4)CNC(=O)C5)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)CC1
InChIInChI=1S/C36H34FN5O4S/c1-3-32(44)41-11-8-27(9-12-41)42-21-25(20-39-42)35-33(28-7-6-26(37)18-30(28)46-14-13-45-2)36-29(10-15-47-36)34(40-35)23-5-4-22-17-31(43)38-19-24(22)16-23/h3-7,10,15-16,18,20-21,27H,1,8-9,11-14,17,19H2,2H3,(H,38,43)
InChIKeyFBPDYUXYKQIPDG-UHFFFAOYSA-N
MW651.76 g/mol
LogP6.18
Rot. Bonds9

About 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one

7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 169135461) has the molecular formula C36H34FN5O4S and a molecular weight of 651.76 g/mol. Its IUPAC name is 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID169135461
Molecular FormulaC36H34FN5O4S
Molecular Weight651.76 g/mol
Exact Mass651.23
IUPAC Name7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESC=CC(=O)N1CCC(n2cc(-c3nc(-c4ccc5c(c4)CNC(=O)C5)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)CC1
InChIInChI=1S/C36H34FN5O4S/c1-3-32(44)41-11-8-27(9-12-41)42-21-25(20-39-42)35-33(28-7-6-26(37)18-30(28)46-14-13-45-2)36-29(10-15-47-36)34(40-35)23-5-4-22-17-31(43)38-19-24(22)16-23/h3-7,10,15-16,18,20-21,27H,1,8-9,11-14,17,19H2,2H3,(H,38,43)
InChIKeyFBPDYUXYKQIPDG-UHFFFAOYSA-N
XLogP6.18
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.76
LogP ≤ 56.18
H-Bond Donors ≤ 51
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 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one (CID 169135461) is 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one is C=CC(=O)N1CCC(n2cc(-c3nc(-c4ccc5c(c4)CNC(=O)C5)c4ccsc4c3-c3ccc(F)cc3OCCOC)cn2)CC1.
What is the InChIKey of 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is FBPDYUXYKQIPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O4S/c1-3-32(44)41-11-8-27(9-12-41)42-21-25(20-39-42)35-33(28-7-6-26(37)18-30(28)46-14-13-45-2)36-29(10-15-47-36)34(40-35)23-5-4-22-17-31(43)38-19-24(22)16-23/h3-7,10,15-16,18,20-21,27H,1,8-9,11-14,17,19H2,2H3,(H,38,43).
What are the key properties of 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one?
7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 651.76 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-6-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]thieno[3,2-c]pyridin-4-yl]-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 169135461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).