3-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanylmethyl]-4-methoxybenzaldehyde

C25H18FN3O3S2 — CID 27374116

IUPAC3-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanylmethyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C25H18FN3O3S2/c1-32-20-9-6-16(13-30)11-17(20)14-33-25-28-21-19-3-2-10-27-23(19)34-22(21)24(31)29(25)12-15-4-7-18(26)8-5-15/h2-11,13H,12,14H2,1H3
InChIKeyYUPHZOZGEUWKHO-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.31
Rot. Bonds7

About 3-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanylmethyl]-4-methoxybenzaldehyde

3-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanylmethyl]-4-methoxybenzaldehyde (PubChem CID 27374116) has the molecular formula C25H18FN3O3S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanylmethyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanylmethyl]-4-methoxybenzaldehyde
PubChem CID27374116
Molecular FormulaC25H18FN3O3S2
Molecular Weight491.57 g/mol
Exact Mass491.08
IUPAC Name3-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanylmethyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C25H18FN3O3S2/c1-32-20-9-6-16(13-30)11-17(20)14-33-25-28-21-19-3-2-10-27-23(19)34-22(21)24(31)29(25)12-15-4-7-18(26)8-5-15/h2-11,13H,12,14H2,1H3
InChIKeyYUPHZOZGEUWKHO-UHFFFAOYSA-N
XLogP5.31
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanylmethyl]-4-methoxybenzaldehyde (CID 27374116) is 3-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanylmethyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanylmethyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 3-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The InChIKey is YUPHZOZGEUWKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3S2/c1-32-20-9-6-16(13-30)11-17(20)14-33-25-28-21-19-3-2-10-27-23(19)34-22(21)24(31)29(25)12-15-4-7-18(26)8-5-15/h2-11,13H,12,14H2,1H3.
What are the key properties of 3-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
3-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanylmethyl]-4-methoxybenzaldehyde has a molecular weight of 491.57 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-fluorophenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanylmethyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 27374116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).