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

C22H25FN4O2 — CID 57010678

IUPAC3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide
SMILESCC(CN)C(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NC(C)(C)C(=O)N2C
InChIInChI=1S/C22H25FN4O2/c1-13(12-24)20(28)25-14-9-10-18-16(11-14)19(15-7-5-6-8-17(15)23)26-22(2,3)21(29)27(18)4/h5-11,13H,12,24H2,1-4H3,(H,25,28)
InChIKeyFHSGAUKTLZBQRZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.95
Rot. Bonds4

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

3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide (PubChem CID 57010678) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide.

Molecular Properties

Compound Name3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide
PubChem CID57010678
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide
SMILESCC(CN)C(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NC(C)(C)C(=O)N2C
InChIInChI=1S/C22H25FN4O2/c1-13(12-24)20(28)25-14-9-10-18-16(11-14)19(15-7-5-6-8-17(15)23)26-22(2,3)21(29)27(18)4/h5-11,13H,12,24H2,1-4H3,(H,25,28)
InChIKeyFHSGAUKTLZBQRZ-UHFFFAOYSA-N
XLogP2.95
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide
CID 20506149
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
1-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1-hydroxypropan-2-yl)urea
CID 3058269
2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide
CID 154414434
2-(2-fluorophenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 26906999
3-amino-N-[3-(carbamoylamino)phenyl]-2-methylpropanamide
CID 62670686
(2R)-N-[7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)butanediamide;prop-1-ene
CID 142005608
ethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate
CID 101225740
3-amino-2-methyl-N-(2,4,5-trifluorophenyl)propanamide
CID 62815213
3-amino-2-methyl-N-(1-methylindol-5-yl)propanamide
CID 110838398
4-amino-N-(3,4-difluorophenyl)-2-methylbutanamide
CID 80542126

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide?
The IUPAC name of 3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide (CID 57010678) is 3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide.
What is the SMILES notation for 3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide?
The canonical SMILES for 3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide is CC(CN)C(=O)Nc1ccc2c(c1)C(c1ccccc1F)=NC(C)(C)C(=O)N2C.
What is the InChIKey of 3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide?
The InChIKey is FHSGAUKTLZBQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-13(12-24)20(28)25-14-9-10-18-16(11-14)19(15-7-5-6-8-17(15)23)26-22(2,3)21(29)27(18)4/h5-11,13H,12,24H2,1-4H3,(H,25,28).
What are the key properties of 3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide?
3-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 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide is sourced from PubChem (CID 57010678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).