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

C22H23FN2O — CID 4604199

IUPAC6-(2-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H23FN2O/c1-13-8-9-16-17(10-13)25-21(14-6-4-5-7-15(14)23)20-18(24-16)11-22(2,3)12-19(20)26/h4-10,21,24-25H,11-12H2,1-3H3
InChIKeyLIPDIHMQWKLRDP-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.36
Rot. Bonds1

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

6-(2-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 4604199) has the molecular formula C22H23FN2O and a molecular weight of 350.44 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID4604199
Molecular FormulaC22H23FN2O
Molecular Weight350.44 g/mol
Exact Mass350.18
IUPAC Name6-(2-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc2c(c1)NC(c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H23FN2O/c1-13-8-9-16-17(10-13)25-21(14-6-4-5-7-15(14)23)20-18(24-16)11-22(2,3)12-19(20)26/h4-10,21,24-25H,11-12H2,1-3H3
InChIKeyLIPDIHMQWKLRDP-UHFFFAOYSA-N
XLogP5.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 4604199) is 6-(2-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc2c(c1)NC(c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 6-(2-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LIPDIHMQWKLRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O/c1-13-8-9-16-17(10-13)25-21(14-6-4-5-7-15(14)23)20-18(24-16)11-22(2,3)12-19(20)26/h4-10,21,24-25H,11-12H2,1-3H3.
What are the key properties of 6-(2-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(2-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 350.44 g/mol, XLogP of 5.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4604199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).