5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one

C18H15ClIN3O — CID 150497387

IUPAC5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one
SMILESCCNC=C1N=C(c2ccccc2Cl)c2cc(I)ccc2NC1=O
InChIInChI=1S/C18H15ClIN3O/c1-2-21-10-16-18(24)23-15-8-7-11(20)9-13(15)17(22-16)12-5-3-4-6-14(12)19/h3-10,21H,2H2,1H3,(H,23,24)
InChIKeyHXBYFEKRDIACCT-UHFFFAOYSA-N
MW451.70 g/mol
LogP4.18
Rot. Bonds3

About 5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one

5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one (PubChem CID 150497387) has the molecular formula C18H15ClIN3O and a molecular weight of 451.70 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one
PubChem CID150497387
Molecular FormulaC18H15ClIN3O
Molecular Weight451.70 g/mol
Exact Mass450.99
IUPAC Name5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one
SMILESCCNC=C1N=C(c2ccccc2Cl)c2cc(I)ccc2NC1=O
InChIInChI=1S/C18H15ClIN3O/c1-2-21-10-16-18(24)23-15-8-7-11(20)9-13(15)17(22-16)12-5-3-4-6-14(12)19/h3-10,21H,2H2,1H3,(H,23,24)
InChIKeyHXBYFEKRDIACCT-UHFFFAOYSA-N
XLogP4.18
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one (CID 150497387) is 5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one is CCNC=C1N=C(c2ccccc2Cl)c2cc(I)ccc2NC1=O.
What is the InChIKey of 5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one?
The InChIKey is HXBYFEKRDIACCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClIN3O/c1-2-21-10-16-18(24)23-15-8-7-11(20)9-13(15)17(22-16)12-5-3-4-6-14(12)19/h3-10,21H,2H2,1H3,(H,23,24).
What are the key properties of 5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one?
5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one has a molecular weight of 451.70 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-(ethylaminomethylidene)-7-iodo-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 150497387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).