methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate

C15H20N2O3 — CID 97062578

IUPACmethyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate
SMILESCOC(=O)CCN1CCNC(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C15H20N2O3/c1-20-15(19)7-9-17-10-8-16-14(18)11-13(17)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,16,18)/t13-/m1/s1
InChIKeyNZLDYWYAGNAYSY-CYBMUJFWSA-N
MW276.34 g/mol
LogP1.11
Rot. Bonds4

About methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate

methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate (PubChem CID 97062578) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate
PubChem CID97062578
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate
SMILESCOC(=O)CCN1CCNC(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C15H20N2O3/c1-20-15(19)7-9-17-10-8-16-14(18)11-13(17)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,16,18)/t13-/m1/s1
InChIKeyNZLDYWYAGNAYSY-CYBMUJFWSA-N
XLogP1.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-but-2-ynyl-7-phenyl-1,4-diazepan-5-one
CID 122137393
(7R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-1,4-diazepan-5-one
CID 97092180
methyl 5-(9-ethyl-4-oxo-2-phenyl-1,5,9-triazacyclotridec-1-yl)-5-oxopentanoate
CID 164688195
methyl 4-(4-methyl-2-phenylpiperazin-1-yl)butanoate
CID 43377701
(7R)-1-[2-(2-ethylpyrazol-3-yl)ethyl]-7-phenyl-1,4-diazepan-5-one
CID 124884053
(7R)-1-[2-(4-chlorophenoxy)ethyl]-7-phenyl-1,4-diazepan-5-one
CID 94547005
7-phenyl-1-(piperidin-4-ylmethyl)-1,4-diazepan-5-one
CID 119930634
N-(6-methoxypyridazin-3-yl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide
CID 102562775
N-[[(2S)-oxolan-2-yl]methyl]-2-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]acetamide
CID 97081489
N-[[(2R)-oxolan-2-yl]methyl]-2-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]acetamide
CID 124761822
N-[[(2S)-oxolan-2-yl]methyl]-2-[(7S)-5-oxo-7-phenyl-1,4-diazepan-1-yl]acetamide
CID 97081488
4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122023249

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate?
The IUPAC name of methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate (CID 97062578) is methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate?
The canonical SMILES for methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate is COC(=O)CCN1CCNC(=O)C[C@@H]1c1ccccc1.
What is the InChIKey of methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate?
The InChIKey is NZLDYWYAGNAYSY-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-20-15(19)7-9-17-10-8-16-14(18)11-13(17)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,16,18)/t13-/m1/s1.
What are the key properties of methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate?
methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate has a molecular weight of 276.34 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7R)-5-oxo-7-phenyl-1,4-diazepan-1-yl]propanoate is sourced from PubChem (CID 97062578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).