1-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one

C37H35FN4O4 — CID 169134705

IUPAC1-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[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)c4ccoc4c3-c3ccc(F)cc3OCCOC)cc2C1
InChIInChI=1S/C37H35FN4O4/c1-4-33(43)42-13-10-31-27(22-42)18-26(20-39-31)36-34(29-8-7-28(38)19-32(29)45-16-15-44-3)37-30(11-14-46-37)35(40-36)24-5-6-25-21-41(2)12-9-23(25)17-24/h4-8,11,14,17-20H,1,9-10,12-13,15-16,21-22H2,2-3H3
InChIKeyYINFJGQRUFVDMU-UHFFFAOYSA-N
MW618.71 g/mol
LogP6.45
Rot. Bonds8

About 1-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one

1-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (PubChem CID 169134705) has the molecular formula C37H35FN4O4 and a molecular weight of 618.71 g/mol. Its IUPAC name is 1-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[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-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
PubChem CID169134705
Molecular FormulaC37H35FN4O4
Molecular Weight618.71 g/mol
Exact Mass618.26
IUPAC Name1-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[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)c4ccoc4c3-c3ccc(F)cc3OCCOC)cc2C1
InChIInChI=1S/C37H35FN4O4/c1-4-33(43)42-13-10-31-27(22-42)18-26(20-39-31)36-34(29-8-7-28(38)19-32(29)45-16-15-44-3)37-30(11-14-46-37)35(40-36)24-5-6-25-21-41(2)12-9-23(25)17-24/h4-8,11,14,17-20H,1,9-10,12-13,15-16,21-22H2,2-3H3
InChIKeyYINFJGQRUFVDMU-UHFFFAOYSA-N
XLogP6.45
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[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-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[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-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (CID 169134705) is 1-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[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-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[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-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[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)c4ccoc4c3-c3ccc(F)cc3OCCOC)cc2C1.
What is the InChIKey of 1-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
The InChIKey is YINFJGQRUFVDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN4O4/c1-4-33(43)42-13-10-31-27(22-42)18-26(20-39-31)36-34(29-8-7-28(38)19-32(29)45-16-15-44-3)37-30(11-14-46-37)35(40-36)24-5-6-25-21-41(2)12-9-23(25)17-24/h4-8,11,14,17-20H,1,9-10,12-13,15-16,21-22H2,2-3H3.
What are the key properties of 1-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
1-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[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 618.71 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)furo[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 169134705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).