5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one

C20H20FN3O2 — CID 86738350

IUPAC5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one
SMILESCC(=NO)c1ccc2c(c1)C(c1ccccc1F)=NC(C)(C)C(=O)N2C
InChIInChI=1S/C20H20FN3O2/c1-12(23-26)13-9-10-17-15(11-13)18(14-7-5-6-8-16(14)21)22-20(2,3)19(25)24(17)4/h5-11,26H,1-4H3
InChIKeyKBPXSMKZZUNVLD-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.62
Rot. Bonds2

About 5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one

5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one (PubChem CID 86738350) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one
PubChem CID86738350
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one
SMILESCC(=NO)c1ccc2c(c1)C(c1ccccc1F)=NC(C)(C)C(=O)N2C
InChIInChI=1S/C20H20FN3O2/c1-12(23-26)13-9-10-17-15(11-13)18(14-7-5-6-8-16(14)21)22-20(2,3)19(25)24(17)4/h5-11,26H,1-4H3
InChIKeyKBPXSMKZZUNVLD-UHFFFAOYSA-N
XLogP3.62
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
3-amino-N-[5-(2-fluorophenyl)-1,3,3-trimethyl-2-oxo-1,4-benzodiazepin-7-yl]-2-methylpropanamide
CID 57010678
7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one
CID 20542087
9-bromo-5-(2-fluorophenyl)-1,3,3-trimethyl-7-nitro-1,4-benzodiazepin-2-one
CID 20506194
3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 23332661
(NZ)-N-[1-(3-fluoro-4-pyrazol-1-ylphenyl)ethylidene]hydroxylamine
CID 94830259
7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one
CID 172771724
1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
CID 3058265
5-(2-chlorophenyl)-1-(2-hydroxyethyl)-7-isocyanato-3,3-dimethyl-1,4-benzodiazepin-2-one
CID 20506184
7-acetyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23275854
3-amino-5-(2-fluorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-1,4-benzodiazepin-2-one
CID 67617531
ethane;1-[4-fluoro-3-(2-fluorophenyl)-5-methylphenyl]ethanone
CID 145105680

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one (CID 86738350) is 5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one is CC(=NO)c1ccc2c(c1)C(c1ccccc1F)=NC(C)(C)C(=O)N2C.
What is the InChIKey of 5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one?
The InChIKey is KBPXSMKZZUNVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-12(23-26)13-9-10-17-15(11-13)18(14-7-5-6-8-16(14)21)22-20(2,3)19(25)24(17)4/h5-11,26H,1-4H3.
What are the key properties of 5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one?
5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one has a molecular weight of 353.40 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one is sourced from PubChem (CID 86738350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).