1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone

C21H22FN3O3 — CID 57321759

IUPAC1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone
SMILESCOC(CNC1=CN=C(c2ccccc2F)c2cc(C(C)=O)ccc2N1)OC
InChIInChI=1S/C21H22FN3O3/c1-13(26)14-8-9-18-16(10-14)21(15-6-4-5-7-17(15)22)24-11-19(25-18)23-12-20(27-2)28-3/h4-11,20,23,25H,12H2,1-3H3
InChIKeyQGDDBWCDTPRFDL-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.30
Rot. Bonds7

About 1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone

1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone (PubChem CID 57321759) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone
PubChem CID57321759
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone
SMILESCOC(CNC1=CN=C(c2ccccc2F)c2cc(C(C)=O)ccc2N1)OC
InChIInChI=1S/C21H22FN3O3/c1-13(26)14-8-9-18-16(10-14)21(15-6-4-5-7-17(15)22)24-11-19(25-18)23-12-20(27-2)28-3/h4-11,20,23,25H,12H2,1-3H3
InChIKeyQGDDBWCDTPRFDL-UHFFFAOYSA-N
XLogP3.30
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone
CID 57083460
1-[2-(2,2-Dimethoxyethylimino)-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-7-yl]ethanone
CID 136468137

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone?
The IUPAC name of 1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone (CID 57321759) is 1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone.
What is the SMILES notation for 1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone?
The canonical SMILES for 1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone is COC(CNC1=CN=C(c2ccccc2F)c2cc(C(C)=O)ccc2N1)OC.
What is the InChIKey of 1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone?
The InChIKey is QGDDBWCDTPRFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-13(26)14-8-9-18-16(10-14)21(15-6-4-5-7-17(15)22)24-11-19(25-18)23-12-20(27-2)28-3/h4-11,20,23,25H,12H2,1-3H3.
What are the key properties of 1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone?
1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone has a molecular weight of 383.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone is sourced from PubChem (CID 57321759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).