1-[7-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C37H34F2N4O2S — CID 169134513

IUPAC1-[7-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-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(-c4cnc5c(c4)CN(C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1
InChIInChI=1S/C37H34F2N4O2S/c1-5-32(44)43-12-8-22-6-7-23(14-25(22)20-43)36-34(33-29(39)16-27(38)17-31(33)45-21(2)3)37-28(10-13-46-37)35(41-36)24-15-26-19-42(4)11-9-30(26)40-18-24/h5-7,10,13-18,21H,1,8-9,11-12,19-20H2,2-4H3
InChIKeyUVSDZPBWMWAREF-UHFFFAOYSA-N
MW636.77 g/mol
LogP7.82
Rot. Bonds6

About 1-[7-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-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-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 169134513) has the molecular formula C37H34F2N4O2S and a molecular weight of 636.77 g/mol. Its IUPAC name is 1-[7-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-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-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID169134513
Molecular FormulaC37H34F2N4O2S
Molecular Weight636.77 g/mol
Exact Mass636.24
IUPAC Name1-[7-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-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(-c4cnc5c(c4)CN(C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1
InChIInChI=1S/C37H34F2N4O2S/c1-5-32(44)43-12-8-22-6-7-23(14-25(22)20-43)36-34(33-29(39)16-27(38)17-31(33)45-21(2)3)37-28(10-13-46-37)35(41-36)24-15-26-19-42(4)11-9-30(26)40-18-24/h5-7,10,13-18,21H,1,8-9,11-12,19-20H2,2-4H3
InChIKeyUVSDZPBWMWAREF-UHFFFAOYSA-N
XLogP7.82
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.77
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[7-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]prop-2-enamide
CID 169134003
N-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]propanamide
CID 169134043
7-[4-Fluoro-2-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-6-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridine
CID 169134114
1-[4-[4-[7-[4-Fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 169134408
1-[(3S)-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3-methylpyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169134648
N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]-3,3-dimethylbutanamide
CID 169134850
N-tert-butyl-3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]propanamide
CID 169135048
N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]cyclopentanecarboxamide
CID 169135203
N-[[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]phenyl]methyl]prop-2-enamide
CID 169135245
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
2-[4-[7-[4-Fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 169135467
1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169135564

Frequently Asked Questions

What is the IUPAC name of 1-[7-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-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-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 169134513) is 1-[7-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-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-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-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-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-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(-c4cnc5c(c4)CN(C)CC5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1.
What is the InChIKey of 1-[7-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)thieno[3,2-c]pyridin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is UVSDZPBWMWAREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N4O2S/c1-5-32(44)43-12-8-22-6-7-23(14-25(22)20-43)36-34(33-29(39)16-27(38)17-31(33)45-21(2)3)37-28(10-13-46-37)35(41-36)24-15-26-19-42(4)11-9-30(26)40-18-24/h5-7,10,13-18,21H,1,8-9,11-12,19-20H2,2-4H3.
What are the key properties of 1-[7-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-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-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-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 636.77 g/mol, XLogP of 7.82, 6 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-propan-2-yloxyphenyl)-4-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-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 169134513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).