methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C20H25BrN4O3 — CID 59611091

About methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59611091) has the molecular formula C20H25BrN4O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59611091
• Molecular Formula: C20H25BrN4O3
• Molecular Weight: 449.35 g/mol
• Exact Mass: 448.11
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@H](C2)[C@H]1c1nc2ccc(Br)cc2[nH]1)C(C)C
• InChI: InChI=1S/C20H25BrN4O3/c1-10(2)16(24-20(27)28-3)19(26)25-13-6-4-11(8-13)17(25)18-22-14-7-5-12(21)9-15(14)23-18/h5,7,9-11,13,16-17H,4,6,8H2,1-3H3,(H,22,23)(H,24,27)/t11-,13-,16+,17+/m1/s1
• InChIKey: QXNAEPGMWDWRPY-AQMVCYDESA-N
• XLogP: 3.76
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.35
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59611091) is methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@H](C2)[C@H]1c1nc2ccc(Br)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QXNAEPGMWDWRPY-AQMVCYDESA-N. The full InChI is InChI=1S/C20H25BrN4O3/c1-10(2)16(24-20(27)28-3)19(26)25-13-6-4-11(8-13)17(25)18-22-14-7-5-12(21)9-15(14)23-18/h5,7,9-11,13,16-17H,4,6,8H2,1-3H3,(H,22,23)(H,24,27)/t11-,13-,16+,17+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 449.35 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59611091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).