methyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate

C14H17NO4 — CID 57050329

IUPACmethyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2ccccc2CN(OC)C1=O
InChIInChI=1S/C14H17NO4/c1-18-13(16)8-12-7-10-5-3-4-6-11(10)9-15(19-2)14(12)17/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyLBMJZLCYVQAGAZ-LBPRGKRZSA-N
MW263.29 g/mol
LogP1.31
Rot. Bonds3

About methyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate

methyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate (PubChem CID 57050329) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
PubChem CID57050329
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2ccccc2CN(OC)C1=O
InChIInChI=1S/C14H17NO4/c1-18-13(16)8-12-7-10-5-3-4-6-11(10)9-15(19-2)14(12)17/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyLBMJZLCYVQAGAZ-LBPRGKRZSA-N
XLogP1.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
The IUPAC name of methyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate (CID 57050329) is methyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
The canonical SMILES for methyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate is COC(=O)C[C@@H]1Cc2ccccc2CN(OC)C1=O.
What is the InChIKey of methyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
The InChIKey is LBMJZLCYVQAGAZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-13(16)8-12-7-10-5-3-4-6-11(10)9-15(19-2)14(12)17/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
methyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate has a molecular weight of 263.29 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate is sourced from PubChem (CID 57050329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).