benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate

C19H20N2O3 — CID 110873869

IUPACbenzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(c2ccccc2)C(=O)C1
InChIInChI=1S/C19H20N2O3/c22-18-14-20(19(23)24-15-16-8-3-1-4-9-16)12-7-13-21(18)17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2
InChIKeyJIFYFFZEKCVJLL-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.06
Rot. Bonds3

About benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate

benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate (PubChem CID 110873869) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate
PubChem CID110873869
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Namebenzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(c2ccccc2)C(=O)C1
InChIInChI=1S/C19H20N2O3/c22-18-14-20(19(23)24-15-16-8-3-1-4-9-16)12-7-13-21(18)17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2
InChIKeyJIFYFFZEKCVJLL-UHFFFAOYSA-N
XLogP3.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 158057698
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
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benzyl aziridine-1-carboxylate;silane
CID 158496499
2-methylpropyl 3-oxo-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate
CID 69147830
4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one
CID 110867159
benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
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benzyl 4-(2-cyanoethyl)-3-oxopiperazine-1-carboxylate
CID 71304134
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138039619
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
benzyl 4-(4-tert-butylphenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate
CID 69499667

Frequently Asked Questions

What is the IUPAC name of benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate (CID 110873869) is benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate is O=C(OCc1ccccc1)N1CCCN(c2ccccc2)C(=O)C1.
What is the InChIKey of benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate?
The InChIKey is JIFYFFZEKCVJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-18-14-20(19(23)24-15-16-8-3-1-4-9-16)12-7-13-21(18)17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2.
What are the key properties of benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate?
benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110873869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).