2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide

C18H16ClN3O — CID 3054334

IUPAC2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide
SMILESCN1C(=CC(N)=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C18H16ClN3O/c1-22-14(10-17(20)23)11-21-18(12-5-3-2-4-6-12)15-9-13(19)7-8-16(15)22/h2-10H,11H2,1H3,(H2,20,23)
InChIKeyOBVBSLBPEHFWDI-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.00
Rot. Bonds2

About 2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide

2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide (PubChem CID 3054334) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide
PubChem CID3054334
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide
SMILESCN1C(=CC(N)=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C18H16ClN3O/c1-22-14(10-17(20)23)11-21-18(12-5-3-2-4-6-12)15-9-13(19)7-8-16(15)22/h2-10H,11H2,1H3,(H2,20,23)
InChIKeyOBVBSLBPEHFWDI-UHFFFAOYSA-N
XLogP3.00
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide?
The IUPAC name of 2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide (CID 3054334) is 2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide.
What is the SMILES notation for 2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide?
The canonical SMILES for 2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide is CN1C(=CC(N)=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide?
The InChIKey is OBVBSLBPEHFWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-22-14(10-17(20)23)11-21-18(12-5-3-2-4-6-12)15-9-13(19)7-8-16(15)22/h2-10H,11H2,1H3,(H2,20,23).
What are the key properties of 2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide?
2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide has a molecular weight of 325.80 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide is sourced from PubChem (CID 3054334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).