1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one

C17H15ClFN3O — CID 28647

IUPAC1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
SMILESNCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C17H15ClFN3O/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21-10-16(23)22(15)8-7-20/h1-6,9H,7-8,10,20H2
InChIKeyMVAUDJDXZPBWOW-UHFFFAOYSA-N
MW331.78 g/mol
LogP2.62
Rot. Bonds3

About 1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one

1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 28647) has the molecular formula C17H15ClFN3O and a molecular weight of 331.78 g/mol. Its IUPAC name is 1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
PubChem CID28647
Molecular FormulaC17H15ClFN3O
Molecular Weight331.78 g/mol
Exact Mass331.09
IUPAC Name1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
SMILESNCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C17H15ClFN3O/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21-10-16(23)22(15)8-7-20/h1-6,9H,7-8,10,20H2
InChIKeyMVAUDJDXZPBWOW-UHFFFAOYSA-N
XLogP2.62
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Diazepam
CID 3016
Nordiazepam
CID 2997
Flurazepam
CID 3393
Oxazepam
CID 4616
Delorazepam
CID 17925
Lormetazepam
CID 13314
Ro 5-4864
CID 1688
Prazepam
CID 4890
Temazepam
CID 5391
Desalkylflurazepam
CID 4540
Halazepam
CID 31640
Medazepam
CID 4041

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one (CID 28647) is 1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one is NCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.
What is the InChIKey of 1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is MVAUDJDXZPBWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21-10-16(23)22(15)8-7-20/h1-6,9H,7-8,10,20H2.
What are the key properties of 1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one?
1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 331.78 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 28647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).