benzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate

C26H27FN2O4 — CID 122501534

IUPACbenzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate
SMILESCCC(C)(O)c1nc(-c2ccc(F)cc2)cc2c1OC(C)(NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C26H27FN2O4/c1-4-25(2,31)23-22-19(14-21(28-23)18-10-12-20(27)13-11-18)15-26(3,33-22)29-24(30)32-16-17-8-6-5-7-9-17/h5-14,31H,4,15-16H2,1-3H3,(H,29,30)
InChIKeyMIZAFWXKWMQYLD-UHFFFAOYSA-N
MW450.51 g/mol
LogP5.08
Rot. Bonds6

About benzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate

benzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate (PubChem CID 122501534) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is benzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate
PubChem CID122501534
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Namebenzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate
SMILESCCC(C)(O)c1nc(-c2ccc(F)cc2)cc2c1OC(C)(NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C26H27FN2O4/c1-4-25(2,31)23-22-19(14-21(28-23)18-10-12-20(27)13-11-18)15-26(3,33-22)29-24(30)32-16-17-8-6-5-7-9-17/h5-14,31H,4,15-16H2,1-3H3,(H,29,30)
InChIKeyMIZAFWXKWMQYLD-UHFFFAOYSA-N
XLogP5.08
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate?
The IUPAC name of benzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate (CID 122501534) is benzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate.
What is the SMILES notation for benzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate?
The canonical SMILES for benzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate is CCC(C)(O)c1nc(-c2ccc(F)cc2)cc2c1OC(C)(NC(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate?
The InChIKey is MIZAFWXKWMQYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-4-25(2,31)23-22-19(14-21(28-23)18-10-12-20(27)13-11-18)15-26(3,33-22)29-24(30)32-16-17-8-6-5-7-9-17/h5-14,31H,4,15-16H2,1-3H3,(H,29,30).
What are the key properties of benzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate?
benzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate has a molecular weight of 450.51 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-(4-fluorophenyl)-7-(2-hydroxybutan-2-yl)-2-methyl-3H-furo[2,3-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 122501534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).