2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide

C29H29FN6O6 — CID 3175027

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)C(C(=O)NCC3CCCO3)c3ccc(F)cc3)n2)o1
InChIInChI=1S/C29H29FN6O6/c1-18-4-10-24(42-18)28-32-34-35(33-28)17-26(37)36(21-9-11-23-25(15-21)41-14-13-40-23)27(19-5-7-20(30)8-6-19)29(38)31-16-22-3-2-12-39-22/h4-11,15,22,27H,2-3,12-14,16-17H2,1H3,(H,31,38)
InChIKeyAYGQZCIDRBGDRH-UHFFFAOYSA-N
MW576.59 g/mol
LogP3.22
Rot. Bonds9

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3175027) has the molecular formula C29H29FN6O6 and a molecular weight of 576.59 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3175027
Molecular FormulaC29H29FN6O6
Molecular Weight576.59 g/mol
Exact Mass576.21
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)C(C(=O)NCC3CCCO3)c3ccc(F)cc3)n2)o1
InChIInChI=1S/C29H29FN6O6/c1-18-4-10-24(42-18)28-32-34-35(33-28)17-26(37)36(21-9-11-23-25(15-21)41-14-13-40-23)27(19-5-7-20(30)8-6-19)29(38)31-16-22-3-2-12-39-22/h4-11,15,22,27H,2-3,12-14,16-17H2,1H3,(H,31,38)
InChIKeyAYGQZCIDRBGDRH-UHFFFAOYSA-N
XLogP3.22
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.59
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3175027) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)C(C(=O)NCC3CCCO3)c3ccc(F)cc3)n2)o1.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is AYGQZCIDRBGDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O6/c1-18-4-10-24(42-18)28-32-34-35(33-28)17-26(37)36(21-9-11-23-25(15-21)41-14-13-40-23)27(19-5-7-20(30)8-6-19)29(38)31-16-22-3-2-12-39-22/h4-11,15,22,27H,2-3,12-14,16-17H2,1H3,(H,31,38).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide?
2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 576.59 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3175027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).