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-ol

C32H29FN4O3S — CID 170095957

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-ol
SMILESC=CC(O)N1CCc2oc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OC)nc2C1
InChIInChI=1S/C32H29FN4O3S/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/h3-7,10,13-15,27,34,38H,1,8-9,11-12,16-17H2,2H3
InChIKeyRONJYEALSIBGQO-UHFFFAOYSA-N
MW568.67 g/mol
LogP5.94
Rot. Bonds6

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-ol

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-ol (PubChem CID 170095957) has the molecular formula C32H29FN4O3S and a molecular weight of 568.67 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-ol.

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-ol
PubChem CID170095957
Molecular FormulaC32H29FN4O3S
Molecular Weight568.67 g/mol
Exact Mass568.19
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-ol
SMILESC=CC(O)N1CCc2oc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OC)nc2C1
InChIInChI=1S/C32H29FN4O3S/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/h3-7,10,13-15,27,34,38H,1,8-9,11-12,16-17H2,2H3
InChIKeyRONJYEALSIBGQO-UHFFFAOYSA-N
XLogP5.94
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-ol 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-ol?
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-ol (CID 170095957) 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-ol.
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-ol?
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-ol 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-ol?
The InChIKey is RONJYEALSIBGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O3S/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/h3-7,10,13-15,27,34,38H,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-ol?
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-ol has a molecular weight of 568.67 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-ol is sourced from PubChem (CID 170095957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).