methyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate

C16H21NO3 — CID 75507653

IUPACmethyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate
SMILESCOC(=O)CCCC(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C16H21NO3/c1-20-16(19)10-4-9-15(18)17-11-5-8-13-6-2-3-7-14(13)12-17/h2-3,6-7H,4-5,8-12H2,1H3
InChIKeyXNPHJNDQBRJGMB-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.30
Rot. Bonds4

About methyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate

methyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate (PubChem CID 75507653) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate
PubChem CID75507653
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate
SMILESCOC(=O)CCCC(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C16H21NO3/c1-20-16(19)10-4-9-15(18)17-11-5-8-13-6-2-3-7-14(13)12-17/h2-3,6-7H,4-5,8-12H2,1H3
InChIKeyXNPHJNDQBRJGMB-UHFFFAOYSA-N
XLogP2.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate?
The IUPAC name of methyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate (CID 75507653) is methyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate.
What is the SMILES notation for methyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate?
The canonical SMILES for methyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate is COC(=O)CCCC(=O)N1CCCc2ccccc2C1.
What is the InChIKey of methyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate?
The InChIKey is XNPHJNDQBRJGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-20-16(19)10-4-9-15(18)17-11-5-8-13-6-2-3-7-14(13)12-17/h2-3,6-7H,4-5,8-12H2,1H3.
What are the key properties of methyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate?
methyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate has a molecular weight of 275.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate is sourced from PubChem (CID 75507653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).