3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-propylpyrrolidin-3-yl)methanone

C17H24N2O2 — CID 63141740

IUPAC3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-propylpyrrolidin-3-yl)methanone
SMILESCCCC1(C(=O)N2CCOc3ccccc3C2)CCNC1
InChIInChI=1S/C17H24N2O2/c1-2-7-17(8-9-18-13-17)16(20)19-10-11-21-15-6-4-3-5-14(15)12-19/h3-6,18H,2,7-13H2,1H3
InChIKeyJADDVUULDHCMOS-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.19
Rot. Bonds3

About 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-propylpyrrolidin-3-yl)methanone

3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-propylpyrrolidin-3-yl)methanone (PubChem CID 63141740) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-propylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-propylpyrrolidin-3-yl)methanone
PubChem CID63141740
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-propylpyrrolidin-3-yl)methanone
SMILESCCCC1(C(=O)N2CCOc3ccccc3C2)CCNC1
InChIInChI=1S/C17H24N2O2/c1-2-7-17(8-9-18-13-17)16(20)19-10-11-21-15-6-4-3-5-14(15)12-19/h3-6,18H,2,7-13H2,1H3
InChIKeyJADDVUULDHCMOS-UHFFFAOYSA-N
XLogP2.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-propylpyrrolidin-3-yl)methanone?
The IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-propylpyrrolidin-3-yl)methanone (CID 63141740) is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-propylpyrrolidin-3-yl)methanone.
What is the SMILES notation for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-propylpyrrolidin-3-yl)methanone?
The canonical SMILES for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-propylpyrrolidin-3-yl)methanone is CCCC1(C(=O)N2CCOc3ccccc3C2)CCNC1.
What is the InChIKey of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-propylpyrrolidin-3-yl)methanone?
The InChIKey is JADDVUULDHCMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-7-17(8-9-18-13-17)16(20)19-10-11-21-15-6-4-3-5-14(15)12-19/h3-6,18H,2,7-13H2,1H3.
What are the key properties of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-propylpyrrolidin-3-yl)methanone?
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-propylpyrrolidin-3-yl)methanone has a molecular weight of 288.39 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-propylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 63141740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).