2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide

C22H25FN4O2 — CID 20506149

IUPAC2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide
SMILESCN1C(=O)C(C)(C)N=C(c2ccccc2F)c2cc(NC(=O)C(C)(C)N)ccc21
InChIInChI=1S/C22H25FN4O2/c1-21(2,24)19(28)25-13-10-11-17-15(12-13)18(14-8-6-7-9-16(14)23)26-22(3,4)20(29)27(17)5/h6-12H,24H2,1-5H3,(H,25,28)
InChIKeyIPFIAONHUZWUGH-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.09
Rot. Bonds3

About 2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide

2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide (PubChem CID 20506149) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide
PubChem CID20506149
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide
SMILESCN1C(=O)C(C)(C)N=C(c2ccccc2F)c2cc(NC(=O)C(C)(C)N)ccc21
InChIInChI=1S/C22H25FN4O2/c1-21(2,24)19(28)25-13-10-11-17-15(12-13)18(14-8-6-7-9-16(14)23)26-22(3,4)20(29)27(17)5/h6-12H,24H2,1-5H3,(H,25,28)
InChIKeyIPFIAONHUZWUGH-UHFFFAOYSA-N
XLogP3.09
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide
CID 57010678
5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one
CID 86738350
1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
CID 3058265
2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide
CID 154414434
1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea
CID 3058269
2-amino-N-(4-fluoro-3-methoxyphenyl)-2-methylpropanamide
CID 114839711
2-fluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887248
7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one
CID 20542087
2-(2-fluorophenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 26906999
2-amino-N-(3-cyano-4-fluorophenyl)-2-methylpropanamide
CID 62315656
2-amino-2-methyl-N-phenylpropanamide;hydrochloride
CID 53409029
4-fluoro-N-(2-methyl-1,3-dioxoisoindol-5-yl)-1-benzothiophene-2-carboxamide
CID 31508762

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide (CID 20506149) is 2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide is CN1C(=O)C(C)(C)N=C(c2ccccc2F)c2cc(NC(=O)C(C)(C)N)ccc21.
What is the InChIKey of 2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide?
The InChIKey is IPFIAONHUZWUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-21(2,24)19(28)25-13-10-11-17-15(12-13)18(14-8-6-7-9-16(14)23)26-22(3,4)20(29)27(17)5/h6-12H,24H2,1-5H3,(H,25,28).
What are the key properties of 2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide?
2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide has a molecular weight of 396.47 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide is sourced from PubChem (CID 20506149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).