(5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C21H25BrN6O5 — CID 23870351

About (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23870351) has the molecular formula C21H25BrN6O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23870351
• Molecular Formula: C21H25BrN6O5
• Molecular Weight: 521.37 g/mol
• Exact Mass: 520.11
• IUPAC Name: (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CNC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)NCn3nnc4ccccc43)C23CC(Br)[C@@H]1O3
• InChI: InChI=1S/C21H25BrN6O5/c1-10(8-29)28-17(19(31)24-9-27-13-6-4-3-5-12(13)25-26-27)21-7-11(22)16(33-21)14(18(30)23-2)15(21)20(28)32/h3-6,10-11,14-17,29H,7-9H2,1-2H3,(H,23,30)(H,24,31)/t10-,11?,14+,15+,16+,17?,21?/m1/s1
• InChIKey: YPPWWHFGLKEOOW-KLGIFZHISA-N
• XLogP: -0.62
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.37
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23870351) is (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)NCn3nnc4ccccc43)C23CC(Br)[C@@H]1O3.

What is the InChIKey of (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is YPPWWHFGLKEOOW-KLGIFZHISA-N. The full InChI is InChI=1S/C21H25BrN6O5/c1-10(8-29)28-17(19(31)24-9-27-13-6-4-3-5-12(13)25-26-27)21-7-11(22)16(33-21)14(18(30)23-2)15(21)20(28)32/h3-6,10-11,14-17,29H,7-9H2,1-2H3,(H,23,30)(H,24,31)/t10-,11?,14+,15+,16+,17?,21?/m1/s1.

What are the key properties of (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 521.37 g/mol, XLogP of -0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23870351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).