9-(4-fluorophenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C19H15FN2O — CID 3160384

IUPAC9-(4-fluorophenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc(F)cc2)CC2=C1C=Nc1ccccc1N2
InChIInChI=1S/C19H15FN2O/c20-14-7-5-12(6-8-14)13-9-18-15(19(23)10-13)11-21-16-3-1-2-4-17(16)22-18/h1-8,11,13,22H,9-10H2
InChIKeyMMRYKQYJCSVKLC-UHFFFAOYSA-N
MW306.34 g/mol
LogP4.35
Rot. Bonds1

About 9-(4-fluorophenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

9-(4-fluorophenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3160384) has the molecular formula C19H15FN2O and a molecular weight of 306.34 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9-(4-fluorophenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3160384
Molecular FormulaC19H15FN2O
Molecular Weight306.34 g/mol
Exact Mass306.12
IUPAC Name9-(4-fluorophenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccc(F)cc2)CC2=C1C=Nc1ccccc1N2
InChIInChI=1S/C19H15FN2O/c20-14-7-5-12(6-8-14)13-9-18-15(19(23)10-13)11-21-16-3-1-2-4-17(16)22-18/h1-8,11,13,22H,9-10H2
InChIKeyMMRYKQYJCSVKLC-UHFFFAOYSA-N
XLogP4.35
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9-(4-fluorophenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3160384) is 9-(4-fluorophenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9-(4-fluorophenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9-(4-fluorophenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccc(F)cc2)CC2=C1C=Nc1ccccc1N2.
What is the InChIKey of 9-(4-fluorophenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is MMRYKQYJCSVKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O/c20-14-7-5-12(6-8-14)13-9-18-15(19(23)10-13)11-21-16-3-1-2-4-17(16)22-18/h1-8,11,13,22H,9-10H2.
What are the key properties of 9-(4-fluorophenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
9-(4-fluorophenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 306.34 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3160384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).