(2R)-2-amino-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetamide;2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetic acid;tungsten

C64H64Cl2N8O11W — CID 158331112

About (2R)-2-amino-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetamide;2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetic acid;tungsten

(2R)-2-amino-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetamide;2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetic acid;tungsten (PubChem CID 158331112) has the molecular formula C64H64Cl2N8O11W and a molecular weight of 1376.01 g/mol. Its IUPAC name is (2R)-2-amino-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetamide;2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetic acid;tungsten.

Molecular Properties

• Compound Name: (2R)-2-amino-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetamide;2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetic acid;tungsten
• PubChem CID: 158331112
• Molecular Formula: C64H64Cl2N8O11W
• Molecular Weight: 1376.01 g/mol
• Exact Mass: 1374.36
• IUPAC Name: (2R)-2-amino-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetamide;2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetic acid;tungsten
• SMILES: N[C@H](CN1CCC1)C(O)c1cc(Cl)c2c(c1)OCCO2.O=C(N[C@H](CN1CCC1)[C@H](O)c1cc(Cl)c2c(c1)OCCO2)C(=O)c1ccc(-c2ccc3c(cnn3C3CC3)c2)cc1.O=C(O)C(=O)c1ccc(-c2ccc3c(cnn3C3CC3)c2)cc1.[W]
• InChI: InChI=1S/C32H31ClN4O5.C18H14N2O3.C14H19ClN2O3.W/c33-25-15-22(16-28-31(25)42-13-12-41-28)29(38)26(18-36-10-1-11-36)35-32(40)30(39)20-4-2-19(3-5-20)21-6-9-27-23(14-21)17-34-37(27)24-7-8-24;21-17(18(22)23)12-3-1-11(2-4-12)13-5-8-16-14(9-13)10-19-20(16)15-6-7-15;15-10-6-9(7-12-14(10)20-5-4-19-12)13(18)11(16)8-17-2-1-3-17;/h2-6,9,14-17,24,26,29,38H,1,7-8,10-13,18H2,(H,35,40);1-5,8-10,15H,6-7H2,(H,22,23);6-7,11,13,18H,1-5,8,16H2;/t26-,29-;;11-,13?;/m1.1./s1
• InChIKey: GQAGOVYRIQGLBP-VFPZOSIMSA-N
• XLogP: 9.05
• TPSA: 246.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.01
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetamide;2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetic acid;tungsten?

The IUPAC name of (2R)-2-amino-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetamide;2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetic acid;tungsten (CID 158331112) is (2R)-2-amino-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetamide;2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetic acid;tungsten.

What is the SMILES notation for (2R)-2-amino-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetamide;2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetic acid;tungsten?

The canonical SMILES for (2R)-2-amino-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetamide;2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetic acid;tungsten is N[C@H](CN1CCC1)C(O)c1cc(Cl)c2c(c1)OCCO2.O=C(N[C@H](CN1CCC1)[C@H](O)c1cc(Cl)c2c(c1)OCCO2)C(=O)c1ccc(-c2ccc3c(cnn3C3CC3)c2)cc1.O=C(O)C(=O)c1ccc(-c2ccc3c(cnn3C3CC3)c2)cc1.[W].

What is the InChIKey of (2R)-2-amino-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetamide;2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetic acid;tungsten?

The InChIKey is GQAGOVYRIQGLBP-VFPZOSIMSA-N. The full InChI is InChI=1S/C32H31ClN4O5.C18H14N2O3.C14H19ClN2O3.W/c33-25-15-22(16-28-31(25)42-13-12-41-28)29(38)26(18-36-10-1-11-36)35-32(40)30(39)20-4-2-19(3-5-20)21-6-9-27-23(14-21)17-34-37(27)24-7-8-24;21-17(18(22)23)12-3-1-11(2-4-12)13-5-8-16-14(9-13)10-19-20(16)15-6-7-15;15-10-6-9(7-12-14(10)20-5-4-19-12)13(18)11(16)8-17-2-1-3-17;/h2-6,9,14-17,24,26,29,38H,1,7-8,10-13,18H2,(H,35,40);1-5,8-10,15H,6-7H2,(H,22,23);6-7,11,13,18H,1-5,8,16H2;/t26-,29-;;11-,13?;/m1.1./s1.

What are the key properties of (2R)-2-amino-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetamide;2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetic acid;tungsten?

(2R)-2-amino-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetamide;2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetic acid;tungsten has a molecular weight of 1376.01 g/mol, XLogP of 9.05, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol;N-[(1R,2R)-3-(azetidin-1-yl)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxypropan-2-yl]-2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetamide;2-[4-(1-cyclopropylindazol-5-yl)phenyl]-2-oxoacetic acid;tungsten is sourced from PubChem (CID 158331112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).