[4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate

C37H30F3N5O7 — CID 143585495

IUPAC[4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate
SMILESCc1cc(C)nc(OC(C(=O)Oc2ccc(CO[N+](=O)[O-])cc2)C2(c3ccccc3)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)n1
InChIInChI=1S/C37H30F3N5O7/c1-22-16-23(2)43-36(42-22)52-34(35(47)51-27-14-12-24(13-15-27)21-50-45(48)49)37(25-8-4-3-5-9-25)29-10-6-7-11-32(29)44(33(46)19-41-37)20-28-30(39)17-26(38)18-31(28)40/h3-18,34,41H,19-21H2,1-2H3
InChIKeyUGUKLPJUHUKMLJ-UHFFFAOYSA-N
MW713.67 g/mol
LogP5.65
Rot. Bonds11

About [4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate

[4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate (PubChem CID 143585495) has the molecular formula C37H30F3N5O7 and a molecular weight of 713.67 g/mol. Its IUPAC name is [4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate.

Molecular Properties

Compound Name[4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate
PubChem CID143585495
Molecular FormulaC37H30F3N5O7
Molecular Weight713.67 g/mol
Exact Mass713.21
IUPAC Name[4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate
SMILESCc1cc(C)nc(OC(C(=O)Oc2ccc(CO[N+](=O)[O-])cc2)C2(c3ccccc3)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)n1
InChIInChI=1S/C37H30F3N5O7/c1-22-16-23(2)43-36(42-22)52-34(35(47)51-27-14-12-24(13-15-27)21-50-45(48)49)37(25-8-4-3-5-9-25)29-10-6-7-11-32(29)44(33(46)19-41-37)20-28-30(39)17-26(38)18-31(28)40/h3-18,34,41H,19-21H2,1-2H3
InChIKeyUGUKLPJUHUKMLJ-UHFFFAOYSA-N
XLogP5.65
TPSA146.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.67
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate?
The IUPAC name of [4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate (CID 143585495) is [4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate.
What is the SMILES notation for [4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate?
The canonical SMILES for [4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate is Cc1cc(C)nc(OC(C(=O)Oc2ccc(CO[N+](=O)[O-])cc2)C2(c3ccccc3)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)n1.
What is the InChIKey of [4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate?
The InChIKey is UGUKLPJUHUKMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F3N5O7/c1-22-16-23(2)43-36(42-22)52-34(35(47)51-27-14-12-24(13-15-27)21-50-45(48)49)37(25-8-4-3-5-9-25)29-10-6-7-11-32(29)44(33(46)19-41-37)20-28-30(39)17-26(38)18-31(28)40/h3-18,34,41H,19-21H2,1-2H3.
What are the key properties of [4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate?
[4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate has a molecular weight of 713.67 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(nitrooxymethyl)phenyl] 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetate is sourced from PubChem (CID 143585495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).