1-(azetidin-1-ylmethyl)-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid

C22H18ClFN4O2 — CID 175989646

IUPAC1-(azetidin-1-ylmethyl)-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
SMILESO=C(O)c1nc2n(c1CN1CCC1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C22H18ClFN4O2/c23-13-6-7-17-15(10-13)20(14-4-1-2-5-16(14)24)25-11-19-26-21(22(29)30)18(28(17)19)12-27-8-3-9-27/h1-2,4-7,10H,3,8-9,11-12H2,(H,29,30)
InChIKeyBYQRXFUNZYJAKY-UHFFFAOYSA-N
MW424.86 g/mol
LogP3.92
Rot. Bonds4

About 1-(azetidin-1-ylmethyl)-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid

1-(azetidin-1-ylmethyl)-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid (PubChem CID 175989646) has the molecular formula C22H18ClFN4O2 and a molecular weight of 424.86 g/mol. Its IUPAC name is 1-(azetidin-1-ylmethyl)-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid.

Molecular Properties

Compound Name1-(azetidin-1-ylmethyl)-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
PubChem CID175989646
Molecular FormulaC22H18ClFN4O2
Molecular Weight424.86 g/mol
Exact Mass424.11
IUPAC Name1-(azetidin-1-ylmethyl)-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid
SMILESO=C(O)c1nc2n(c1CN1CCC1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C22H18ClFN4O2/c23-13-6-7-17-15(10-13)20(14-4-1-2-5-16(14)24)25-11-19-26-21(22(29)30)18(28(17)19)12-27-8-3-9-27/h1-2,4-7,10H,3,8-9,11-12H2,(H,29,30)
InChIKeyBYQRXFUNZYJAKY-UHFFFAOYSA-N
XLogP3.92
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-ylmethyl)-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?
The IUPAC name of 1-(azetidin-1-ylmethyl)-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid (CID 175989646) is 1-(azetidin-1-ylmethyl)-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid.
What is the SMILES notation for 1-(azetidin-1-ylmethyl)-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?
The canonical SMILES for 1-(azetidin-1-ylmethyl)-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid is O=C(O)c1nc2n(c1CN1CCC1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 1-(azetidin-1-ylmethyl)-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?
The InChIKey is BYQRXFUNZYJAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2/c23-13-6-7-17-15(10-13)20(14-4-1-2-5-16(14)24)25-11-19-26-21(22(29)30)18(28(17)19)12-27-8-3-9-27/h1-2,4-7,10H,3,8-9,11-12H2,(H,29,30).
What are the key properties of 1-(azetidin-1-ylmethyl)-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid?
1-(azetidin-1-ylmethyl)-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid has a molecular weight of 424.86 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-ylmethyl)-8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylic acid is sourced from PubChem (CID 175989646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).