6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one

C16H21N3O2 — CID 103075521

IUPAC6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CNC3CCN(C4CC4)C3)cc2N1
InChIInChI=1S/C16H21N3O2/c20-16-10-21-15-4-1-11(7-14(15)18-16)8-17-12-5-6-19(9-12)13-2-3-13/h1,4,7,12-13,17H,2-3,5-6,8-10H2,(H,18,20)
InChIKeyWKOIKBCUKAAVRX-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.34
Rot. Bonds4

About 6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one

6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075521) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075521
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CNC3CCN(C4CC4)C3)cc2N1
InChIInChI=1S/C16H21N3O2/c20-16-10-21-15-4-1-11(7-14(15)18-16)8-17-12-5-6-19(9-12)13-2-3-13/h1,4,7,12-13,17H,2-3,5-6,8-10H2,(H,18,20)
InChIKeyWKOIKBCUKAAVRX-UHFFFAOYSA-N
XLogP1.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(cyclohexylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 66716661
6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075541
7-[(cyclobutylamino)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82498132
6-[(cyclopentyloxyamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075747
6-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075842
6-[[(1-methylpiperidin-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075519
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
1-cyclopropyl-N-[(4-iodophenyl)methyl]pyrrolidin-3-amine
CID 65477786
6-[[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 167970790
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
1-cyclopropyl-N-[(4-trimethylsilylphenyl)methyl]pyrrolidin-3-amine
CID 103437727
6-[[[1-[[(3R)-5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzoxazin-3-one;dihydrochloride
CID 143565391

Frequently Asked Questions

What is the IUPAC name of 6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one (CID 103075521) is 6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CNC3CCN(C4CC4)C3)cc2N1.
What is the InChIKey of 6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WKOIKBCUKAAVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-16-10-21-15-4-1-11(7-14(15)18-16)8-17-12-5-6-19(9-12)13-2-3-13/h1,4,7,12-13,17H,2-3,5-6,8-10H2,(H,18,20).
What are the key properties of 6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 287.36 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).