2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide

C27H27N3O3 — CID 17171527

IUPAC2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1)C2c1ccco1
InChIInChI=1S/C27H27N3O3/c1-27(2)15-20-25(22(31)16-27)26(23-13-8-14-33-23)30(21-12-7-6-11-19(21)29-20)17-24(32)28-18-9-4-3-5-10-18/h3-14,26,29H,15-17H2,1-2H3,(H,28,32)
InChIKeyJMKHRWRTKOJKCW-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.53
Rot. Bonds4

About 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide

2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide (PubChem CID 17171527) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide
PubChem CID17171527
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1)C2c1ccco1
InChIInChI=1S/C27H27N3O3/c1-27(2)15-20-25(22(31)16-27)26(23-13-8-14-33-23)30(21-12-7-6-11-19(21)29-20)17-24(32)28-18-9-4-3-5-10-18/h3-14,26,29H,15-17H2,1-2H3,(H,28,32)
InChIKeyJMKHRWRTKOJKCW-UHFFFAOYSA-N
XLogP5.53
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide?
The IUPAC name of 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide (CID 17171527) is 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide?
The canonical SMILES for 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1)C2c1ccco1.
What is the InChIKey of 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide?
The InChIKey is JMKHRWRTKOJKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-27(2)15-20-25(22(31)16-27)26(23-13-8-14-33-23)30(21-12-7-6-11-19(21)29-20)17-24(32)28-18-9-4-3-5-10-18/h3-14,26,29H,15-17H2,1-2H3,(H,28,32).
What are the key properties of 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide?
2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide has a molecular weight of 441.53 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 17171527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).