methyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate

C23H24FN5O4S — CID 170207565

IUPACmethyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate
SMILES[H]/N=C(\SCCC)N1/C(=N/[H])[C@H](CCC(=O)OC)N=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H24FN5O4S/c1-3-12-34-23(26)28-19-10-8-14(29(31)32)13-16(19)21(15-6-4-5-7-17(15)24)27-18(22(28)25)9-11-20(30)33-2/h4-8,10,13,18,25-26H,3,9,11-12H2,1-2H3/b25-22+,26-23-/t18-/m0/s1
InChIKeyWTCHBFMXEAKMBF-LMVDXEDLSA-N
MW485.54 g/mol
LogP4.77
Rot. Bonds7

About methyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate

methyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate (PubChem CID 170207565) has the molecular formula C23H24FN5O4S and a molecular weight of 485.54 g/mol. Its IUPAC name is methyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate
PubChem CID170207565
Molecular FormulaC23H24FN5O4S
Molecular Weight485.54 g/mol
Exact Mass485.15
IUPAC Namemethyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate
SMILES[H]/N=C(\SCCC)N1/C(=N/[H])[C@H](CCC(=O)OC)N=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H24FN5O4S/c1-3-12-34-23(26)28-19-10-8-14(29(31)32)13-16(19)21(15-6-4-5-7-17(15)24)27-18(22(28)25)9-11-20(30)33-2/h4-8,10,13,18,25-26H,3,9,11-12H2,1-2H3/b25-22+,26-23-/t18-/m0/s1
InChIKeyWTCHBFMXEAKMBF-LMVDXEDLSA-N
XLogP4.77
TPSA132.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate
CID 170208106
methyl 3-[(4S)-1-(2-aminoethylsulfanyl)-6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080591
methyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262858
methyl 3-[(4S)-8-chloro-1-cyclopropyl-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262865
3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 20562348
5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
CID 174351071
methyl 3-[(4S)-8-chloro-6-(2-fluorophenyl)-1-(1-methylpiperidin-4-yl)sulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080606
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 7398909
[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 21450833
(4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
CID 15614777
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676314
1-(2-fluorophenyl)-N-(2-methoxy-4-nitrophenyl)piperidine-4-carboxamide
CID 17152713

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate (CID 170207565) is methyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate is [H]/N=C(\SCCC)N1/C(=N/[H])[C@H](CCC(=O)OC)N=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of methyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate?
The InChIKey is WTCHBFMXEAKMBF-LMVDXEDLSA-N. The full InChI is InChI=1S/C23H24FN5O4S/c1-3-12-34-23(26)28-19-10-8-14(29(31)32)13-16(19)21(15-6-4-5-7-17(15)24)27-18(22(28)25)9-11-20(30)33-2/h4-8,10,13,18,25-26H,3,9,11-12H2,1-2H3/b25-22+,26-23-/t18-/m0/s1.
What are the key properties of methyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate?
methyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate has a molecular weight of 485.54 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate is sourced from PubChem (CID 170207565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).