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

C28H27Cl2N3O3 — CID 19055949

IUPAC2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)C2c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H27Cl2N3O3/c1-28(2)13-22-26(24(34)14-28)27(19-10-9-17(29)12-20(19)30)33(23-8-4-3-7-21(23)32-22)16-25(35)31-15-18-6-5-11-36-18/h3-12,27,32H,13-16H2,1-2H3,(H,31,35)
InChIKeyFCYSGGOMBLCWKH-UHFFFAOYSA-N
MW524.45 g/mol
LogP6.52
Rot. Bonds5

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

2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 19055949) has the molecular formula C28H27Cl2N3O3 and a molecular weight of 524.45 g/mol. Its IUPAC name is 2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID19055949
Molecular FormulaC28H27Cl2N3O3
Molecular Weight524.45 g/mol
Exact Mass523.14
IUPAC Name2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)C2c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H27Cl2N3O3/c1-28(2)13-22-26(24(34)14-28)27(19-10-9-17(29)12-20(19)30)33(23-8-4-3-7-21(23)32-22)16-25(35)31-15-18-6-5-11-36-18/h3-12,27,32H,13-16H2,1-2H3,(H,31,35)
InChIKeyFCYSGGOMBLCWKH-UHFFFAOYSA-N
XLogP6.52
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide (CID 19055949) is 2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)C2c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is FCYSGGOMBLCWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O3/c1-28(2)13-22-26(24(34)14-28)27(19-10-9-17(29)12-20(19)30)33(23-8-4-3-7-21(23)32-22)16-25(35)31-15-18-6-5-11-36-18/h3-12,27,32H,13-16H2,1-2H3,(H,31,35).
What are the key properties of 2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide?
2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 524.45 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,4-dichlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 19055949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).