5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one

C16H12FN3O3 — CID 3380

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IUPAC5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
InChIKeyPPTYJKAXVCCBDU-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.55
Rot. Bonds2

About 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one

5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one (PubChem CID 3380) has the molecular formula C16H12FN3O3 and a molecular weight of 313.29 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
PubChem CID3380
Molecular FormulaC16H12FN3O3
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Name5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
InChIKeyPPTYJKAXVCCBDU-UHFFFAOYSA-N
XLogP2.55
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Nimetazepam
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Norflunitrazepam
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ID 690
CID 528222
1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 613843
Nifoxipam
CID 3058221
5-(2-Fluorophenyl)-1-(1-methylpiperidin-4-yl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 13450650
7-Acetamidonitrazepam
CID 96190
Ro 5-3438
CID 193319
1-Methyl-7-nitro-5-(2-nitro-phenyl)-1,3-dihydro-benzo[e][1,4]diazepin-2-one
CID 44383992
3-Hydroxyflunitrazepam
CID 128908

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one (CID 3380) is 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one is CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one?
The InChIKey is PPTYJKAXVCCBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3.
What are the key properties of 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one?
5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one has a molecular weight of 313.29 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).