4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

C14H18N2O2 — CID 113422832

IUPAC4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OCCN1CC1CCNC1
InChIInChI=1S/C14H18N2O2/c17-14-12-3-1-2-4-13(12)18-8-7-16(14)10-11-5-6-15-9-11/h1-4,11,15H,5-10H2
InChIKeyJELYOZYBAJJRPM-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.13
Rot. Bonds2

About 4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 113422832) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID113422832
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OCCN1CC1CCNC1
InChIInChI=1S/C14H18N2O2/c17-14-12-3-1-2-4-13(12)18-8-7-16(14)10-11-5-6-15-9-11/h1-4,11,15H,5-10H2
InChIKeyJELYOZYBAJJRPM-UHFFFAOYSA-N
XLogP1.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 113422832) is 4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2ccccc2OCCN1CC1CCNC1.
What is the InChIKey of 4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is JELYOZYBAJJRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-14-12-3-1-2-4-13(12)18-8-7-16(14)10-11-5-6-15-9-11/h1-4,11,15H,5-10H2.
What are the key properties of 4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 246.31 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 113422832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).