benzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate

C35H32NO4P — CID 15530202

IUPACbenzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate
SMILESCC(C)[C@H]1C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C=CC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C35H32NO4P/c1-26(2)33-34(38)31(23-24-32(37)36(33)35(39)40-25-27-15-7-3-8-16-27)41(28-17-9-4-10-18-28,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-24,26,33H,25H2,1-2H3/t33-/m0/s1
InChIKeyIBHUUKRIBJSKQR-XIFFEERXSA-N
MW561.62 g/mol
LogP5.48
Rot. Bonds6

About benzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate

benzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate (PubChem CID 15530202) has the molecular formula C35H32NO4P and a molecular weight of 561.62 g/mol. Its IUPAC name is benzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate
PubChem CID15530202
Molecular FormulaC35H32NO4P
Molecular Weight561.62 g/mol
Exact Mass561.21
IUPAC Namebenzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate
SMILESCC(C)[C@H]1C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C=CC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C35H32NO4P/c1-26(2)33-34(38)31(23-24-32(37)36(33)35(39)40-25-27-15-7-3-8-16-27)41(28-17-9-4-10-18-28,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-24,26,33H,25H2,1-2H3/t33-/m0/s1
InChIKeyIBHUUKRIBJSKQR-XIFFEERXSA-N
XLogP5.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 102577660
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CID 138691981
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CID 71619529
benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate
CID 164676169
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
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CID 59837887
benzyl 2-oxo-6-phenyl-3-propan-2-yl-1,3-dihydropyrazine-4-carboxylate
CID 22284234
benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate
CID 101435468
2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate
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4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate?
The IUPAC name of benzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate (CID 15530202) is benzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate?
The canonical SMILES for benzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate is CC(C)[C@H]1C(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C=CC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate?
The InChIKey is IBHUUKRIBJSKQR-XIFFEERXSA-N. The full InChI is InChI=1S/C35H32NO4P/c1-26(2)33-34(38)31(23-24-32(37)36(33)35(39)40-25-27-15-7-3-8-16-27)41(28-17-9-4-10-18-28,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-24,26,33H,25H2,1-2H3/t33-/m0/s1.
What are the key properties of benzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate?
benzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate has a molecular weight of 561.62 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3,7-dioxo-2-propan-2-yl-4-(triphenyl-lambda5-phosphanylidene)-2H-azepine-1-carboxylate is sourced from PubChem (CID 15530202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).