[4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium

C59H46N4O5P+ — CID 53341929

IUPAC[4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium
SMILESO=C(OCc1ccc(-c2ccc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1)c1cc2c([nH]1)C(c1ccc([N+](=O)[O-])cc1)=N[C@@H](Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C59H45N4O5P/c64-58-53(38-42-16-6-1-7-17-42)60-56(47-30-34-48(35-31-47)63(66)67)57-55(62(58)40-43-18-8-2-9-19-43)39-54(61-57)59(65)68-41-44-26-28-45(29-27-44)46-32-36-52(37-33-46)69(49-20-10-3-11-21-49,50-22-12-4-13-23-50)51-24-14-5-15-25-51/h1-37,39,53H,38,40-41H2/p+1/t53-/m0/s1
InChIKeyMJRNHQNWPMIKLH-DTSDQNDWSA-O
MW922.01 g/mol
LogP10.56
Rot. Bonds14

About [4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium

[4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium (PubChem CID 53341929) has the molecular formula C59H46N4O5P+ and a molecular weight of 922.01 g/mol. Its IUPAC name is [4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium
PubChem CID53341929
Molecular FormulaC59H46N4O5P+
Molecular Weight922.01 g/mol
Exact Mass921.32
IUPAC Name[4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium
SMILESO=C(OCc1ccc(-c2ccc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1)c1cc2c([nH]1)C(c1ccc([N+](=O)[O-])cc1)=N[C@@H](Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C59H45N4O5P/c64-58-53(38-42-16-6-1-7-17-42)60-56(47-30-34-48(35-31-47)63(66)67)57-55(62(58)40-43-18-8-2-9-19-43)39-54(61-57)59(65)68-41-44-26-28-45(29-27-44)46-32-36-52(37-33-46)69(49-20-10-3-11-21-49,50-22-12-4-13-23-50)51-24-14-5-15-25-51/h1-37,39,53H,38,40-41H2/p+1/t53-/m0/s1
InChIKeyMJRNHQNWPMIKLH-DTSDQNDWSA-O
XLogP10.56
TPSA117.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.01
LogP ≤ 510.56
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium with MolForge

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Related Compounds

(3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 53326563
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7969782
(4-nitrophenyl)methyl 2,4-dimethylquinoline-3-carboxylate
CID 8824958
1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one
CID 102276840
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl)-triphenylphosphanium chloride
CID 19371264
benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10009204
(4-nitrophenyl)methyl (4R,5S,6S)-3-(benzylsulfanylmethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57203313
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
(4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11280588

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium?
The IUPAC name of [4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium (CID 53341929) is [4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium.
What is the SMILES notation for [4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium?
The canonical SMILES for [4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium is O=C(OCc1ccc(-c2ccc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1)c1cc2c([nH]1)C(c1ccc([N+](=O)[O-])cc1)=N[C@@H](Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of [4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium?
The InChIKey is MJRNHQNWPMIKLH-DTSDQNDWSA-O. The full InChI is InChI=1S/C59H45N4O5P/c64-58-53(38-42-16-6-1-7-17-42)60-56(47-30-34-48(35-31-47)63(66)67)57-55(62(58)40-43-18-8-2-9-19-43)39-54(61-57)59(65)68-41-44-26-28-45(29-27-44)46-32-36-52(37-33-46)69(49-20-10-3-11-21-49,50-22-12-4-13-23-50)51-24-14-5-15-25-51/h1-37,39,53H,38,40-41H2/p+1/t53-/m0/s1.
What are the key properties of [4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium?
[4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium has a molecular weight of 922.01 g/mol, XLogP of 10.56, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium is sourced from PubChem (CID 53341929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).