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-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one

C38H36F2N4O2S — CID 169136284

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-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4ccc5c(c4)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cnc2CC1C
InChIInChI=1S/C38H36F2N4O2S/c1-6-33(45)44-20-27-15-26(18-41-31(27)13-22(44)4)37-35(34-30(40)16-28(39)17-32(34)46-21(2)3)38-29(10-12-47-38)36(42-37)24-7-8-25-19-43(5)11-9-23(25)14-24/h6-8,10,12,14-18,21-22H,1,9,11,13,19-20H2,2-5H3
InChIKeyKQADOYJRQBQUQF-UHFFFAOYSA-N
MW650.80 g/mol
LogP8.20
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-methyl-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-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (PubChem CID 169136284) has the molecular formula C38H36F2N4O2S and a molecular weight of 650.80 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-methyl-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-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
PubChem CID169136284
Molecular FormulaC38H36F2N4O2S
Molecular Weight650.80 g/mol
Exact Mass650.25
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-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2cc(-c3nc(-c4ccc5c(c4)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cnc2CC1C
InChIInChI=1S/C38H36F2N4O2S/c1-6-33(45)44-20-27-15-26(18-41-31(27)13-22(44)4)37-35(34-30(40)16-28(39)17-32(34)46-21(2)3)38-29(10-12-47-38)36(42-37)24-7-8-25-19-43(5)11-9-23(25)14-24/h6-8,10,12,14-18,21-22H,1,9,11,13,19-20H2,2-5H3
InChIKeyKQADOYJRQBQUQF-UHFFFAOYSA-N
XLogP8.20
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.80
LogP ≤ 58.20
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-methyl-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-methyl-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-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (CID 169136284) 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-methyl-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-methyl-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-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2cc(-c3nc(-c4ccc5c(c4)CCN(C)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cnc2CC1C.
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-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
The InChIKey is KQADOYJRQBQUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F2N4O2S/c1-6-33(45)44-20-27-15-26(18-41-31(27)13-22(44)4)37-35(34-30(40)16-28(39)17-32(34)46-21(2)3)38-29(10-12-47-38)36(42-37)24-7-8-25-19-43(5)11-9-23(25)14-24/h6-8,10,12,14-18,21-22H,1,9,11,13,19-20H2,2-5H3.
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-methyl-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-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one has a molecular weight of 650.80 g/mol, XLogP of 8.20, 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-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 169136284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).