5-(2-fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine

C19H13FN4 — CID 22949553

IUPAC5-(2-fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine
SMILES[C-]#[N+]c1ccc2c(c1)C(c1ccccc1F)=NC1=C(C)CN=C1N2
InChIInChI=1S/C19H13FN4/c1-11-10-22-19-17(11)24-18(13-5-3-4-6-15(13)20)14-9-12(21-2)7-8-16(14)23-19/h3-9H,10H2,1H3,(H,22,23)
InChIKeyMDVKTJFLVOJGNS-UHFFFAOYSA-N
MW316.34 g/mol
LogP4.33
Rot. Bonds1

About 5-(2-fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine

5-(2-fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine (PubChem CID 22949553) has the molecular formula C19H13FN4 and a molecular weight of 316.34 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(2-fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine
PubChem CID22949553
Molecular FormulaC19H13FN4
Molecular Weight316.34 g/mol
Exact Mass316.11
IUPAC Name5-(2-fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine
SMILES[C-]#[N+]c1ccc2c(c1)C(c1ccccc1F)=NC1=C(C)CN=C1N2
InChIInChI=1S/C19H13FN4/c1-11-10-22-19-17(11)24-18(13-5-3-4-6-15(13)20)14-9-12(21-2)7-8-16(14)23-19/h3-9H,10H2,1H3,(H,22,23)
InChIKeyMDVKTJFLVOJGNS-UHFFFAOYSA-N
XLogP4.33
TPSA41.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine?
The IUPAC name of 5-(2-fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine (CID 22949553) is 5-(2-fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine.
What is the SMILES notation for 5-(2-fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine?
The canonical SMILES for 5-(2-fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine is [C-]#[N+]c1ccc2c(c1)C(c1ccccc1F)=NC1=C(C)CN=C1N2.
What is the InChIKey of 5-(2-fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine?
The InChIKey is MDVKTJFLVOJGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4/c1-11-10-22-19-17(11)24-18(13-5-3-4-6-15(13)20)14-9-12(21-2)7-8-16(14)23-19/h3-9H,10H2,1H3,(H,22,23).
What are the key properties of 5-(2-fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine?
5-(2-fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine has a molecular weight of 316.34 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-7-isocyano-3-methyl-2,10-dihydropyrrolo[2,3-b][1,4]benzodiazepine is sourced from PubChem (CID 22949553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).