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

C30H29F2N3O2 — CID 19056186

IUPAC2-[6-(2-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccc(F)cc1)C2c1ccccc1F
InChIInChI=1S/C30H29F2N3O2/c1-30(2)15-24-28(26(36)16-30)29(21-7-3-4-8-22(21)32)35(25-10-6-5-9-23(25)34-24)18-27(37)33-17-19-11-13-20(31)14-12-19/h3-14,29,34H,15-18H2,1-2H3,(H,33,37)
InChIKeyKKTGSLRJYJPERT-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.90
Rot. Bonds5

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

2-[6-(2-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 19056186) has the molecular formula C30H29F2N3O2 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[6-(2-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-(2-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID19056186
Molecular FormulaC30H29F2N3O2
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name2-[6-(2-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccc(F)cc1)C2c1ccccc1F
InChIInChI=1S/C30H29F2N3O2/c1-30(2)15-24-28(26(36)16-30)29(21-7-3-4-8-22(21)32)35(25-10-6-5-9-23(25)34-24)18-27(37)33-17-19-11-13-20(31)14-12-19/h3-14,29,34H,15-18H2,1-2H3,(H,33,37)
InChIKeyKKTGSLRJYJPERT-UHFFFAOYSA-N
XLogP5.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[6-(2-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 19056186) is 2-[6-(2-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-(2-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[6-(2-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccc(F)cc1)C2c1ccccc1F.
What is the InChIKey of 2-[6-(2-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is KKTGSLRJYJPERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O2/c1-30(2)15-24-28(26(36)16-30)29(21-7-3-4-8-22(21)32)35(25-10-6-5-9-23(25)34-24)18-27(37)33-17-19-11-13-20(31)14-12-19/h3-14,29,34H,15-18H2,1-2H3,(H,33,37).
What are the key properties of 2-[6-(2-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[6-(2-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 501.58 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 19056186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).