6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one

C13H17N3O2 — CID 115208592

IUPAC6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCC3CCNC3)cc2N1
InChIInChI=1S/C13H17N3O2/c17-13-8-18-12-2-1-10(5-11(12)16-13)15-7-9-3-4-14-6-9/h1-2,5,9,14-15H,3-4,6-8H2,(H,16,17)
InChIKeyWUOLJNGPPBZXPG-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.04
Rot. Bonds3

About 6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one

6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 115208592) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
PubChem CID115208592
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCC3CCNC3)cc2N1
InChIInChI=1S/C13H17N3O2/c17-13-8-18-12-2-1-10(5-11(12)16-13)15-7-9-3-4-14-6-9/h1-2,5,9,14-15H,3-4,6-8H2,(H,16,17)
InChIKeyWUOLJNGPPBZXPG-UHFFFAOYSA-N
XLogP1.04
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268
6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 62387189
6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one
CID 43767737
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
CID 115201016
6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one
CID 115204716
6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one
CID 115121906
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 115207809
2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129016
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 104860016

Frequently Asked Questions

What is the IUPAC name of 6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one (CID 115208592) is 6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(NCC3CCNC3)cc2N1.
What is the InChIKey of 6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is WUOLJNGPPBZXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-13-8-18-12-2-1-10(5-11(12)16-13)15-7-9-3-4-14-6-9/h1-2,5,9,14-15H,3-4,6-8H2,(H,16,17).
What are the key properties of 6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one?
6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 247.30 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115208592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).