2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide

C31H31F2N3O3 — CID 19056297

About 2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide

2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 19056297) has the molecular formula C31H31F2N3O3 and a molecular weight of 531.60 g/mol. Its IUPAC name is 2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
• PubChem CID: 19056297
• Molecular Formula: C31H31F2N3O3
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.23
• IUPAC Name: 2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
• SMILES: COc1cccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C2c2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C31H31F2N3O3/c1-31(2)15-25-29(27(37)16-31)30(20-12-21(32)14-22(33)13-20)36(26-10-5-4-9-24(26)35-25)18-28(38)34-17-19-7-6-8-23(11-19)39-3/h4-14,30,35H,15-18H2,1-3H3,(H,34,38)
• InChIKey: BMQPUTDZLCRPFB-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 19056297) is 2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C2c2cc(F)cc(F)c2)c1.

What is the InChIKey of 2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

The InChIKey is BMQPUTDZLCRPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O3/c1-31(2)15-25-29(27(37)16-31)30(20-12-21(32)14-22(33)13-20)36(26-10-5-4-9-24(26)35-25)18-28(38)34-17-19-7-6-8-23(11-19)39-3/h4-14,30,35H,15-18H2,1-3H3,(H,34,38).

What are the key properties of 2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 531.60 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,5-difluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 19056297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).