(5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine

C20H17ClN6O — CID 153378846

IUPAC(5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
SMILESCOc1ccc(C#Cc2ncn3c2C/C(=C/N)N(N)c2cc(Cl)ccc2-3)cn1
InChIInChI=1S/C20H17ClN6O/c1-28-20-7-3-13(11-24-20)2-5-16-18-9-15(10-22)27(23)19-8-14(21)4-6-17(19)26(18)12-25-16/h3-4,6-8,10-12H,9,22-23H2,1H3/b15-10-
InChIKeyMOXSUAFRHYHGNQ-GDNBJRDFSA-N
MW392.85 g/mol
LogP2.37
Rot. Bonds1

About (5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine

(5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine (PubChem CID 153378846) has the molecular formula C20H17ClN6O and a molecular weight of 392.85 g/mol. Its IUPAC name is (5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine.

Molecular Properties

Compound Name(5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
PubChem CID153378846
Molecular FormulaC20H17ClN6O
Molecular Weight392.85 g/mol
Exact Mass392.12
IUPAC Name(5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine
SMILESCOc1ccc(C#Cc2ncn3c2C/C(=C/N)N(N)c2cc(Cl)ccc2-3)cn1
InChIInChI=1S/C20H17ClN6O/c1-28-20-7-3-13(11-24-20)2-5-16-18-9-15(10-22)27(23)19-8-14(21)4-6-17(19)26(18)12-25-16/h3-4,6-8,10-12H,9,22-23H2,1H3/b15-10-
InChIKeyMOXSUAFRHYHGNQ-GDNBJRDFSA-N
XLogP2.37
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?
The IUPAC name of (5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine (CID 153378846) is (5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine.
What is the SMILES notation for (5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?
The canonical SMILES for (5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine is COc1ccc(C#Cc2ncn3c2C/C(=C/N)N(N)c2cc(Cl)ccc2-3)cn1.
What is the InChIKey of (5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?
The InChIKey is MOXSUAFRHYHGNQ-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H17ClN6O/c1-28-20-7-3-13(11-24-20)2-5-16-18-9-15(10-22)27(23)19-8-14(21)4-6-17(19)26(18)12-25-16/h3-4,6-8,10-12H,9,22-23H2,1H3/b15-10-.
What are the key properties of (5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine?
(5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine has a molecular weight of 392.85 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(aminomethylidene)-8-chloro-3-[2-(6-methoxy-3-pyridinyl)ethynyl]-4H-imidazo[1,5-a][1,5]benzodiazepin-6-amine is sourced from PubChem (CID 153378846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).