5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide

C22H21FN4O3S — CID 131670278

IUPAC5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide
SMILESO=S1(=O)c2cccnc2OC2CN(Cc3ccc(F)cc3)CC2N1Cc1ccccn1
InChIInChI=1S/C22H21FN4O3S/c23-17-8-6-16(7-9-17)12-26-14-19-20(15-26)30-22-21(5-3-11-25-22)31(28,29)27(19)13-18-4-1-2-10-24-18/h1-11,19-20H,12-15H2
InChIKeyAQRWHWFOWGMHBA-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.45
Rot. Bonds4

About 5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide

5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide (PubChem CID 131670278) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide
PubChem CID131670278
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide
SMILESO=S1(=O)c2cccnc2OC2CN(Cc3ccc(F)cc3)CC2N1Cc1ccccn1
InChIInChI=1S/C22H21FN4O3S/c23-17-8-6-16(7-9-17)12-26-14-19-20(15-26)30-22-21(5-3-11-25-22)31(28,29)27(19)13-18-4-1-2-10-24-18/h1-11,19-20H,12-15H2
InChIKeyAQRWHWFOWGMHBA-UHFFFAOYSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide (CID 131670278) is 5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide is O=S1(=O)c2cccnc2OC2CN(Cc3ccc(F)cc3)CC2N1Cc1ccccn1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide?
The InChIKey is AQRWHWFOWGMHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c23-17-8-6-16(7-9-17)12-26-14-19-20(15-26)30-22-21(5-3-11-25-22)31(28,29)27(19)13-18-4-1-2-10-24-18/h1-11,19-20H,12-15H2.
What are the key properties of 5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide?
5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide has a molecular weight of 440.50 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide is sourced from PubChem (CID 131670278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).