(5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine

C14H12ClN5 — CID 142401669

IUPAC(5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
SMILESC#Cc1ncn2c1C/C(=C/N)N(N)c1cc(Cl)ccc1-2
InChIInChI=1S/C14H12ClN5/c1-2-11-13-6-10(7-16)20(17)14-5-9(15)3-4-12(14)19(13)8-18-11/h1,3-5,7-8H,6,16-17H2/b10-7-
InChIKeyDOAOCVGKVSAOEJ-YFHOEESVSA-N
MW285.74 g/mol
LogP1.54
Rot. Bonds

About (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine

(5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine (PubChem CID 142401669) has the molecular formula C14H12ClN5 and a molecular weight of 285.74 g/mol. Its IUPAC name is (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine.

Molecular Properties

Compound Name(5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
PubChem CID142401669
Molecular FormulaC14H12ClN5
Molecular Weight285.74 g/mol
Exact Mass285.08
IUPAC Name(5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
SMILESC#Cc1ncn2c1C/C(=C/N)N(N)c1cc(Cl)ccc1-2
InChIInChI=1S/C14H12ClN5/c1-2-11-13-6-10(7-16)20(17)14-5-9(15)3-4-12(14)19(13)8-18-11/h1,3-5,7-8H,6,16-17H2/b10-7-
InChIKeyDOAOCVGKVSAOEJ-YFHOEESVSA-N
XLogP1.54
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?
The IUPAC name of (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine (CID 142401669) is (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine.
What is the SMILES notation for (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?
The canonical SMILES for (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine is C#Cc1ncn2c1C/C(=C/N)N(N)c1cc(Cl)ccc1-2.
What is the InChIKey of (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?
The InChIKey is DOAOCVGKVSAOEJ-YFHOEESVSA-N. The full InChI is InChI=1S/C14H12ClN5/c1-2-11-13-6-10(7-16)20(17)14-5-9(15)3-4-12(14)19(13)8-18-11/h1,3-5,7-8H,6,16-17H2/b10-7-.
What are the key properties of (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?
(5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine has a molecular weight of 285.74 g/mol, XLogP of 1.54, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(aminomethylidene)-8-chloro-3-ethynyl-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine is sourced from PubChem (CID 142401669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).