6-(2-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C23H25FN2O — CID 2920127

IUPAC6-(2-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)NC(c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H25FN2O/c1-13-9-17-18(10-14(13)2)26-22(15-7-5-6-8-16(15)24)21-19(25-17)11-23(3,4)12-20(21)27/h5-10,22,25-26H,11-12H2,1-4H3
InChIKeyDABAXTUWUIBBPY-UHFFFAOYSA-N
MW364.46 g/mol
LogP5.66
Rot. Bonds1

About 6-(2-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

6-(2-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2920127) has the molecular formula C23H25FN2O and a molecular weight of 364.46 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2920127
Molecular FormulaC23H25FN2O
Molecular Weight364.46 g/mol
Exact Mass364.20
IUPAC Name6-(2-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1cc2c(cc1C)NC(c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H25FN2O/c1-13-9-17-18(10-14(13)2)26-22(15-7-5-6-8-16(15)24)21-19(25-17)11-23(3,4)12-20(21)27/h5-10,22,25-26H,11-12H2,1-4H3
InChIKeyDABAXTUWUIBBPY-UHFFFAOYSA-N
XLogP5.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.46
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2920127) is 6-(2-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1cc2c(cc1C)NC(c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 6-(2-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DABAXTUWUIBBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O/c1-13-9-17-18(10-14(13)2)26-22(15-7-5-6-8-16(15)24)21-19(25-17)11-23(3,4)12-20(21)27/h5-10,22,25-26H,11-12H2,1-4H3.
What are the key properties of 6-(2-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(2-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 364.46 g/mol, XLogP of 5.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2920127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).