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

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

2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 92732781) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name	2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide
PubChem CID	92732781
Molecular Formula	C22H25N3O4
Molecular Weight	395.46 g/mol
Exact Mass	395.18
IUPAC Name	2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide
SMILES	COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1
InChI	InChI=1S/C22H25N3O4/c1-28-13-11-23-20(27)14-25-17-8-3-2-6-15(17)24-16-7-4-9-18(26)21(16)22(25)19-10-5-12-29-19/h2-3,5-6,8,10,12,22,24H,4,7,9,11,13-14H2,1H3,(H,23,27)/t22-/m1/s1
InChIKey	IGPQYMOALVWGTB-JOCHJYFZSA-N
XLogP	3.02
TPSA	83.81 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide (CID 92732781) is 2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide.

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

The canonical SMILES for 2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1.

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

The InChIKey is IGPQYMOALVWGTB-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-28-13-11-23-20(27)14-25-17-8-3-2-6-15(17)24-16-7-4-9-18(26)21(16)22(25)19-10-5-12-29-19/h2-3,5-6,8,10,12,22,24H,4,7,9,11,13-14H2,1H3,(H,23,27)/t22-/m1/s1.

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

2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 395.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S)-6-(furan-2-yl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 92732781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).