2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide

C28H28FN5O4 — CID 3195441

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide
SMILESCC(C)(C)NC(=O)C(c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H28FN5O4/c1-28(2,3)30-27(36)26(19-8-4-5-9-20(19)29)34(18-12-13-23-24(16-18)38-15-14-37-23)25(35)17-33-22-11-7-6-10-21(22)31-32-33/h4-13,16,26H,14-15,17H2,1-3H3,(H,30,36)
InChIKeySPOPEQNUXSXXBX-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.03
Rot. Bonds6

About 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide (PubChem CID 3195441) has the molecular formula C28H28FN5O4 and a molecular weight of 517.56 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide
PubChem CID3195441
Molecular FormulaC28H28FN5O4
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide
SMILESCC(C)(C)NC(=O)C(c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H28FN5O4/c1-28(2,3)30-27(36)26(19-8-4-5-9-20(19)29)34(18-12-13-23-24(16-18)38-15-14-37-23)25(35)17-33-22-11-7-6-10-21(22)31-32-33/h4-13,16,26H,14-15,17H2,1-3H3,(H,30,36)
InChIKeySPOPEQNUXSXXBX-UHFFFAOYSA-N
XLogP4.03
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide (CID 3195441) is 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide is CC(C)(C)NC(=O)C(c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide?
The InChIKey is SPOPEQNUXSXXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O4/c1-28(2,3)30-27(36)26(19-8-4-5-9-20(19)29)34(18-12-13-23-24(16-18)38-15-14-37-23)25(35)17-33-22-11-7-6-10-21(22)31-32-33/h4-13,16,26H,14-15,17H2,1-3H3,(H,30,36).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide has a molecular weight of 517.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-tert-butyl-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 3195441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).