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

C21H30ClN5O2 — CID 165427100

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

(3R,6S)-6-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide (PubChem CID 165427100) has the molecular formula C21H30ClN5O2 and a molecular weight of 419.96 g/mol. Its IUPAC name is (3R,6S)-6-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,6S)-6-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide
• PubChem CID: 165427100
• Molecular Formula: C21H30ClN5O2
• Molecular Weight: 419.96 g/mol
• Exact Mass: 419.21
• IUPAC Name: (3R,6S)-6-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide
• SMILES: CN(Cc1nc2ccc(Cl)cc2[nH]1)C(=O)[C@@H]1CC[C@H](N)CN(C2CCOCC2)C1
• InChI: InChI=1S/C21H30ClN5O2/c1-26(13-20-24-18-5-3-15(22)10-19(18)25-20)21(28)14-2-4-16(23)12-27(11-14)17-6-8-29-9-7-17/h3,5,10,14,16-17H,2,4,6-9,11-13,23H2,1H3,(H,24,25)/t14-,16+/m1/s1
• InChIKey: YGSXUKFEIAIVHY-ZBFHGGJFSA-N
• XLogP: 2.39
• TPSA: 87.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.96
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R,6S)-6-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide (CID 165427100) is (3R,6S)-6-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide.

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

The canonical SMILES for (3R,6S)-6-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide is CN(Cc1nc2ccc(Cl)cc2[nH]1)C(=O)[C@@H]1CC[C@H](N)CN(C2CCOCC2)C1.

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

The InChIKey is YGSXUKFEIAIVHY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H30ClN5O2/c1-26(13-20-24-18-5-3-15(22)10-19(18)25-20)21(28)14-2-4-16(23)12-27(11-14)17-6-8-29-9-7-17/h3,5,10,14,16-17H,2,4,6-9,11-13,23H2,1H3,(H,24,25)/t14-,16+/m1/s1.

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

(3R,6S)-6-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide has a molecular weight of 419.96 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-6-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide is sourced from PubChem (CID 165427100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).