4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C14H16N4O2 — CID 104525046

IUPAC4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESNc1cnn(CCN2CCOc3ccccc3C2=O)c1
InChIInChI=1S/C14H16N4O2/c15-11-9-16-18(10-11)6-5-17-7-8-20-13-4-2-1-3-12(13)14(17)19/h1-4,9-10H,5-8,15H2
InChIKeySRPOQFRHIXMESV-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.00
Rot. Bonds3

About 4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 104525046) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID104525046
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESNc1cnn(CCN2CCOc3ccccc3C2=O)c1
InChIInChI=1S/C14H16N4O2/c15-11-9-16-18(10-11)6-5-17-7-8-20-13-4-2-1-3-12(13)14(17)19/h1-4,9-10H,5-8,15H2
InChIKeySRPOQFRHIXMESV-UHFFFAOYSA-N
XLogP1.00
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
CID 104526792
4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526015
4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526932
4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525253
4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 103350208
4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526844
2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile
CID 104525972
4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525182
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525333
4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525289
4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525329
4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526946

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 104525046) is 4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one is Nc1cnn(CCN2CCOc3ccccc3C2=O)c1.
What is the InChIKey of 4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is SRPOQFRHIXMESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-11-9-16-18(10-11)6-5-17-7-8-20-13-4-2-1-3-12(13)14(17)19/h1-4,9-10H,5-8,15H2.
What are the key properties of 4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 272.31 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104525046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).