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

C37H34F2N4O2S — CID 169133916

IUPAC1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1
InChIInChI=1S/C37H34F2N4O2S/c1-5-32(44)43-12-9-30-26(20-43)15-25(18-40-30)36-34(33-29(39)16-27(38)17-31(33)45-21(2)3)37-28(10-13-46-37)35(41-36)23-6-7-24-19-42(4)11-8-22(24)14-23/h5-7,10,13-18,21H,1,8-9,11-12,19-20H2,2-4H3
InChIKeyZTUDHXJWLMEUOU-UHFFFAOYSA-N
MW636.77 g/mol
LogP7.82
Rot. Bonds6

About 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (PubChem CID 169133916) has the molecular formula C37H34F2N4O2S and a molecular weight of 636.77 g/mol. Its IUPAC name is 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
PubChem CID169133916
Molecular FormulaC37H34F2N4O2S
Molecular Weight636.77 g/mol
Exact Mass636.24
IUPAC Name1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1
InChIInChI=1S/C37H34F2N4O2S/c1-5-32(44)43-12-9-30-26(20-43)15-25(18-40-30)36-34(33-29(39)16-27(38)17-31(33)45-21(2)3)37-28(10-13-46-37)35(41-36)23-6-7-24-19-42(4)11-8-22(24)14-23/h5-7,10,13-18,21H,1,8-9,11-12,19-20H2,2-4H3
InChIKeyZTUDHXJWLMEUOU-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-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (CID 169133916) is 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1.
What is the InChIKey of 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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 ZTUDHXJWLMEUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N4O2S/c1-5-32(44)43-12-9-30-26(20-43)15-25(18-40-30)36-34(33-29(39)16-27(38)17-31(33)45-21(2)3)37-28(10-13-46-37)35(41-36)23-6-7-24-19-42(4)11-8-22(24)14-23/h5-7,10,13-18,21H,1,8-9,11-12,19-20H2,2-4H3.
What are the key properties of 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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 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-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-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 169133916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).