N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide

C28H30N4O3 — CID 92733130

About N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide (PubChem CID 92733130) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
• PubChem CID: 92733130
• Molecular Formula: C28H30N4O3
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.23
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
• SMILES: CN(C)c1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1
• InChI: InChI=1S/C28H30N4O3/c1-31(2)20-14-12-19(13-15-20)17-29-26(34)18-32-23-9-4-3-7-21(23)30-22-8-5-10-24(33)27(22)28(32)25-11-6-16-35-25/h3-4,6-7,9,11-16,28,30H,5,8,10,17-18H2,1-2H3,(H,29,34)/t28-/m1/s1
• InChIKey: ABLUITWRWNQBOD-MUUNZHRXSA-N
• XLogP: 4.64
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide (CID 92733130) is N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide.

What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide?

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide is CN(C)c1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)cc1.

What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide?

The InChIKey is ABLUITWRWNQBOD-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-31(2)20-14-12-19(13-15-20)17-29-26(34)18-32-23-9-4-3-7-21(23)30-22-8-5-10-24(33)27(22)28(32)25-11-6-16-35-25/h3-4,6-7,9,11-16,28,30H,5,8,10,17-18H2,1-2H3,(H,29,34)/t28-/m1/s1.

What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide?

N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide has a molecular weight of 470.57 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide is sourced from PubChem (CID 92733130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).