2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one

C19H14F3N3O5 — CID 139224774

IUPAC2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCC1CC(=O)N(C(=O)c2ccccc2[N+](=O)[O-])c2ccccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C19H14F3N3O5/c1-11-10-16(26)24(17(27)12-6-2-3-7-13(12)25(29)30)15-9-5-4-8-14(15)23(11)18(28)19(20,21)22/h2-9,11H,10H2,1H3
InChIKeyGPDXCPJJVIEGAB-UHFFFAOYSA-N
MW421.33 g/mol
LogP3.46
Rot. Bonds2

About 2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one

2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 139224774) has the molecular formula C19H14F3N3O5 and a molecular weight of 421.33 g/mol. Its IUPAC name is 2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID139224774
Molecular FormulaC19H14F3N3O5
Molecular Weight421.33 g/mol
Exact Mass421.09
IUPAC Name2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCC1CC(=O)N(C(=O)c2ccccc2[N+](=O)[O-])c2ccccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C19H14F3N3O5/c1-11-10-16(26)24(17(27)12-6-2-3-7-13(12)25(29)30)15-9-5-4-8-14(15)23(11)18(28)19(20,21)22/h2-9,11H,10H2,1H3
InChIKeyGPDXCPJJVIEGAB-UHFFFAOYSA-N
XLogP3.46
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-nitrobenzoyl)piperidine-2,6-dione
CID 11108124
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CID 41066106
1-(2-nitrobenzoyl)indole-2,3-dione
CID 10017434
[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone
CID 1114768
(2R)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 704856
(2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 704857
2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681091
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
(2S)-N-(4-chloro-3-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carboxamide
CID 27516763
2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741751

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one (CID 139224774) is 2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one is CC1CC(=O)N(C(=O)c2ccccc2[N+](=O)[O-])c2ccccc2N1C(=O)C(F)(F)F.
What is the InChIKey of 2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is GPDXCPJJVIEGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O5/c1-11-10-16(26)24(17(27)12-6-2-3-7-13(12)25(29)30)15-9-5-4-8-14(15)23(11)18(28)19(20,21)22/h2-9,11H,10H2,1H3.
What are the key properties of 2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one?
2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 421.33 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-nitrobenzoyl)-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 139224774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).