1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one

C32H27FN4O3S — CID 169136488

IUPAC1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2oc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OC)nc2C1
InChIInChI=1S/C32H27FN4O3S/c1-3-27(38)37-12-9-25-24(17-37)35-32(40-25)30-28(22-7-6-21(33)15-26(22)39-2)31-23(10-13-41-31)29(36-30)19-4-5-20-16-34-11-8-18(20)14-19/h3-7,10,13-15,34H,1,8-9,11-12,16-17H2,2H3
InChIKeyJDOYWJMQNAQMHD-UHFFFAOYSA-N
MW566.66 g/mol
LogP6.15
Rot. Bonds5

About 1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one

1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 169136488) has the molecular formula C32H27FN4O3S and a molecular weight of 566.66 g/mol. Its IUPAC name is 1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one
PubChem CID169136488
Molecular FormulaC32H27FN4O3S
Molecular Weight566.66 g/mol
Exact Mass566.18
IUPAC Name1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2oc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OC)nc2C1
InChIInChI=1S/C32H27FN4O3S/c1-3-27(38)37-12-9-25-24(17-37)35-32(40-25)30-28(22-7-6-21(33)15-26(22)39-2)31-23(10-13-41-31)29(36-30)19-4-5-20-16-34-11-8-18(20)14-19/h3-7,10,13-15,34H,1,8-9,11-12,16-17H2,2H3
InChIKeyJDOYWJMQNAQMHD-UHFFFAOYSA-N
XLogP6.15
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one (CID 169136488) is 1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCc2oc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OC)nc2C1.
What is the InChIKey of 1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one?
The InChIKey is JDOYWJMQNAQMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O3S/c1-3-27(38)37-12-9-25-24(17-37)35-32(40-25)30-28(22-7-6-21(33)15-26(22)39-2)31-23(10-13-41-31)29(36-30)19-4-5-20-16-34-11-8-18(20)14-19/h3-7,10,13-15,34H,1,8-9,11-12,16-17H2,2H3.
What are the key properties of 1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one?
1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 566.66 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(4-fluoro-2-methoxyphenyl)-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169136488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).