[(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate

C24H17F3N4O5 — CID 68827655

IUPAC[(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate
SMILESNC(=O)O[C@@]1(c2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C24H17F3N4O5/c25-23(26,27)14-30-19-9-5-4-8-18(19)20(15-6-2-1-3-7-15)29-24(21(30)32,36-22(28)33)16-10-12-17(13-11-16)31(34)35/h1-13H,14H2,(H2,28,33)/t24-/m1/s1
InChIKeyJLUIHJWJXPAHRU-XMMPIXPASA-N
MW498.42 g/mol
LogP4.29
Rot. Bonds5

About [(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate

[(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate (PubChem CID 68827655) has the molecular formula C24H17F3N4O5 and a molecular weight of 498.42 g/mol. Its IUPAC name is [(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate
PubChem CID68827655
Molecular FormulaC24H17F3N4O5
Molecular Weight498.42 g/mol
Exact Mass498.12
IUPAC Name[(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate
SMILESNC(=O)O[C@@]1(c2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C24H17F3N4O5/c25-23(26,27)14-30-19-9-5-4-8-18(19)20(15-6-2-1-3-7-15)29-24(21(30)32,36-22(28)33)16-10-12-17(13-11-16)31(34)35/h1-13H,14H2,(H2,28,33)/t24-/m1/s1
InChIKeyJLUIHJWJXPAHRU-XMMPIXPASA-N
XLogP4.29
TPSA128.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 54.29
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 [(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate?
The IUPAC name of [(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate (CID 68827655) is [(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate.
What is the SMILES notation for [(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate?
The canonical SMILES for [(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate is NC(=O)O[C@@]1(c2ccc([N+](=O)[O-])cc2)N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O.
What is the InChIKey of [(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate?
The InChIKey is JLUIHJWJXPAHRU-XMMPIXPASA-N. The full InChI is InChI=1S/C24H17F3N4O5/c25-23(26,27)14-30-19-9-5-4-8-18(19)20(15-6-2-1-3-7-15)29-24(21(30)32,36-22(28)33)16-10-12-17(13-11-16)31(34)35/h1-13H,14H2,(H2,28,33)/t24-/m1/s1.
What are the key properties of [(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate?
[(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate has a molecular weight of 498.42 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate is sourced from PubChem (CID 68827655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).