(2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one

C23H21ClN4O — CID 3047261

IUPAC(2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
SMILESCN1CCCC/C1=C1\N=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N2C1=O
InChIInChI=1S/C23H21ClN4O/c1-27-12-6-5-9-19(27)22-23(29)28-18-11-10-16(24)13-17(18)21(25-14-20(28)26-22)15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3/b22-19+
InChIKeyMECSLUXIUWHGCR-ZBJSNUHESA-N
MW404.90 g/mol
LogP4.26
Rot. Bonds1

About (2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one

(2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one (PubChem CID 3047261) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is (2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one.

Molecular Properties

Compound Name(2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
PubChem CID3047261
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name(2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
SMILESCN1CCCC/C1=C1\N=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N2C1=O
InChIInChI=1S/C23H21ClN4O/c1-27-12-6-5-9-19(27)22-23(29)28-18-11-10-16(24)13-17(18)21(25-14-20(28)26-22)15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3/b22-19+
InChIKeyMECSLUXIUWHGCR-ZBJSNUHESA-N
XLogP4.26
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The IUPAC name of (2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one (CID 3047261) is (2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one.
What is the SMILES notation for (2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The canonical SMILES for (2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one is CN1CCCC/C1=C1\N=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N2C1=O.
What is the InChIKey of (2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
The InChIKey is MECSLUXIUWHGCR-ZBJSNUHESA-N. The full InChI is InChI=1S/C23H21ClN4O/c1-27-12-6-5-9-19(27)22-23(29)28-18-11-10-16(24)13-17(18)21(25-14-20(28)26-22)15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3/b22-19+.
What are the key properties of (2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one?
(2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one has a molecular weight of 404.90 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-8-chloro-2-(1-methylpiperidin-2-ylidene)-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one is sourced from PubChem (CID 3047261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).