(4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate

C23H17FN4O5 — CID 15614777

IUPAC(4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESCN1C(=O)C(NC(=O)Oc2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H17FN4O5/c1-27-19-9-5-3-7-17(19)20(16-6-2-4-8-18(16)24)25-21(22(27)29)26-23(30)33-15-12-10-14(11-13-15)28(31)32/h2-13,21H,1H3,(H,26,30)
InChIKeyXVHKLFUTPZMDMN-UHFFFAOYSA-N
MW448.41 g/mol
LogP3.66
Rot. Bonds4

About (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate

(4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 15614777) has the molecular formula C23H17FN4O5 and a molecular weight of 448.41 g/mol. Its IUPAC name is (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
PubChem CID15614777
Molecular FormulaC23H17FN4O5
Molecular Weight448.41 g/mol
Exact Mass448.12
IUPAC Name(4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESCN1C(=O)C(NC(=O)Oc2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C23H17FN4O5/c1-27-19-9-5-3-7-17(19)20(16-6-2-4-8-18(16)24)25-21(22(27)29)26-23(30)33-15-12-10-14(11-13-15)28(31)32/h2-13,21H,1H3,(H,26,30)
InChIKeyXVHKLFUTPZMDMN-UHFFFAOYSA-N
XLogP3.66
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate (CID 15614777) is (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate is CN1C(=O)C(NC(=O)Oc2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is XVHKLFUTPZMDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O5/c1-27-19-9-5-3-7-17(19)20(16-6-2-4-8-18(16)24)25-21(22(27)29)26-23(30)33-15-12-10-14(11-13-15)28(31)32/h2-13,21H,1H3,(H,26,30).
What are the key properties of (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
(4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 448.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 15614777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).