(3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide

C20H28FN5O2 — CID 165420903

About (3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide

(3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide (PubChem CID 165420903) has the molecular formula C20H28FN5O2 and a molecular weight of 389.48 g/mol. Its IUPAC name is (3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide
• PubChem CID: 165420903
• Molecular Formula: C20H28FN5O2
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.22
• IUPAC Name: (3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide
• SMILES: N[C@H]1CC[C@@H](C(=O)NCc2nc3ccc(F)cc3[nH]2)CN(C2CCOCC2)C1
• InChI: InChI=1S/C20H28FN5O2/c21-14-2-4-17-18(9-14)25-19(24-17)10-23-20(27)13-1-3-15(22)12-26(11-13)16-5-7-28-8-6-16/h2,4,9,13,15-16H,1,3,5-8,10-12,22H2,(H,23,27)(H,24,25)/t13-,15+/m1/s1
• InChIKey: HRYAZTYJULNCDK-HIFRSBDPSA-N
• XLogP: 1.54
• TPSA: 96.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide?

The IUPAC name of (3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide (CID 165420903) is (3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide.

What is the SMILES notation for (3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide?

The canonical SMILES for (3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide is N[C@H]1CC[C@@H](C(=O)NCc2nc3ccc(F)cc3[nH]2)CN(C2CCOCC2)C1.

What is the InChIKey of (3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide?

The InChIKey is HRYAZTYJULNCDK-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H28FN5O2/c21-14-2-4-17-18(9-14)25-19(24-17)10-23-20(27)13-1-3-15(22)12-26(11-13)16-5-7-28-8-6-16/h2,4,9,13,15-16H,1,3,5-8,10-12,22H2,(H,23,27)(H,24,25)/t13-,15+/m1/s1.

What are the key properties of (3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide?

(3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide is sourced from PubChem (CID 165420903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).