2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide

C20H19FN4O2 — CID 154414434

IUPAC2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide
SMILESCN1C(=O)CN=C(c2ccccc2F)c2cc(NC(=O)CN3CC3)ccc21
InChIInChI=1S/C20H19FN4O2/c1-24-17-7-6-13(23-18(26)12-25-8-9-25)10-15(17)20(22-11-19(24)27)14-4-2-3-5-16(14)21/h2-7,10H,8-9,11-12H2,1H3,(H,23,26)
InChIKeyGRTOQHGCWVZFOF-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.89
Rot. Bonds4

About 2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide

2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide (PubChem CID 154414434) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide.

Molecular Properties

Compound Name2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide
PubChem CID154414434
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide
SMILESCN1C(=O)CN=C(c2ccccc2F)c2cc(NC(=O)CN3CC3)ccc21
InChIInChI=1S/C20H19FN4O2/c1-24-17-7-6-13(23-18(26)12-25-8-9-25)10-15(17)20(22-11-19(24)27)14-4-2-3-5-16(14)21/h2-7,10H,8-9,11-12H2,1H3,(H,23,26)
InChIKeyGRTOQHGCWVZFOF-UHFFFAOYSA-N
XLogP1.89
TPSA64.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
CID 3058265
1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea
CID 3058269
2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide
CID 3637319
2-(1,3-dioxoisoindol-2-yl)-N-(1-methyl-2-oxo-3H-indol-5-yl)acetamide
CID 27421729
2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide
CID 20506149
methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate
CID 54545105
2-(2-fluorophenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 26906999
3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide
CID 57010678
7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
CID 13988
7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
CID 21450706
2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
N-(3-ethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 36846051

Frequently Asked Questions

What is the IUPAC name of 2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide?
The IUPAC name of 2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide (CID 154414434) is 2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide.
What is the SMILES notation for 2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide?
The canonical SMILES for 2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide is CN1C(=O)CN=C(c2ccccc2F)c2cc(NC(=O)CN3CC3)ccc21.
What is the InChIKey of 2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide?
The InChIKey is GRTOQHGCWVZFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-24-17-7-6-13(23-18(26)12-25-8-9-25)10-15(17)20(22-11-19(24)27)14-4-2-3-5-16(14)21/h2-7,10H,8-9,11-12H2,1H3,(H,23,26).
What are the key properties of 2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide?
2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide has a molecular weight of 366.40 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide is sourced from PubChem (CID 154414434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).