acetic acid;(3R,6S)-6-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide

C25H40ClN3O7 — CID 166598893

About acetic acid;(3R,6S)-6-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide

acetic acid;(3R,6S)-6-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide (PubChem CID 166598893) has the molecular formula C25H40ClN3O7 and a molecular weight of 530.06 g/mol. Its IUPAC name is acetic acid;(3R,6S)-6-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide.

Molecular Properties

• Compound Name: acetic acid;(3R,6S)-6-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide
• PubChem CID: 166598893
• Molecular Formula: C25H40ClN3O7
• Molecular Weight: 530.06 g/mol
• Exact Mass: 529.26
• IUPAC Name: acetic acid;(3R,6S)-6-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide
• SMILES: CC(=O)O.CC(=O)O.COc1ccc(Cl)cc1CN(C)C(=O)[C@@H]1CC[C@H](N)CN(C2CCOCC2)C1
• InChI: InChI=1S/C21H32ClN3O3.2C2H4O2/c1-24(12-16-11-17(22)4-6-20(16)27-2)21(26)15-3-5-18(23)14-25(13-15)19-7-9-28-10-8-19;2*1-2(3)4/h4,6,11,15,18-19H,3,5,7-10,12-14,23H2,1-2H3;2*1H3,(H,3,4)/t15-,18+;;/m1../s1
• InChIKey: OZRZYBTUEDXQHP-RZCPSWOESA-N
• XLogP: 2.71
• TPSA: 142.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.06
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3R,6S)-6-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide?

The IUPAC name of acetic acid;(3R,6S)-6-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide (CID 166598893) is acetic acid;(3R,6S)-6-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide.

What is the SMILES notation for acetic acid;(3R,6S)-6-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide?

The canonical SMILES for acetic acid;(3R,6S)-6-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide is CC(=O)O.CC(=O)O.COc1ccc(Cl)cc1CN(C)C(=O)[C@@H]1CC[C@H](N)CN(C2CCOCC2)C1.

What is the InChIKey of acetic acid;(3R,6S)-6-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide?

The InChIKey is OZRZYBTUEDXQHP-RZCPSWOESA-N. The full InChI is InChI=1S/C21H32ClN3O3.2C2H4O2/c1-24(12-16-11-17(22)4-6-20(16)27-2)21(26)15-3-5-18(23)14-25(13-15)19-7-9-28-10-8-19;2*1-2(3)4/h4,6,11,15,18-19H,3,5,7-10,12-14,23H2,1-2H3;2*1H3,(H,3,4)/t15-,18+;;/m1../s1.

What are the key properties of acetic acid;(3R,6S)-6-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide?

acetic acid;(3R,6S)-6-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide has a molecular weight of 530.06 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(3R,6S)-6-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide is sourced from PubChem (CID 166598893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).