7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one

C14H18N2O3 — CID 82063603

IUPAC7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(O)ccc2N1CCN1CCCC1
InChIInChI=1S/C14H18N2O3/c17-11-3-4-12-13(9-11)19-10-14(18)16(12)8-7-15-5-1-2-6-15/h3-4,9,17H,1-2,5-8,10H2
InChIKeyZDQSIGCWOXOSQV-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.21
Rot. Bonds3

About 7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one

7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one (PubChem CID 82063603) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
PubChem CID82063603
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(O)ccc2N1CCN1CCCC1
InChIInChI=1S/C14H18N2O3/c17-11-3-4-12-13(9-11)19-10-14(18)16(12)8-7-15-5-1-2-6-15/h3-4,9,17H,1-2,5-8,10H2
InChIKeyZDQSIGCWOXOSQV-UHFFFAOYSA-N
XLogP1.21
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-hydroxy-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 82063421
7-piperazin-1-yl-4-(2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 39163399
3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid
CID 82057944
4-[(2-chlorophenyl)methyl]-7-hydroxy-1,4-benzoxazin-3-one
CID 82063570
N-cyclopentyl-2-(7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 82063564
6-hydroxy-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063360
6-hydroxy-2-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063465
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
7-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 3956945
4-hexyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063394
6-(2-methyl-1,3-thiazol-4-yl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 28696082
4-[2-(4-phenylpiperidin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 24803652

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one (CID 82063603) is 7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one is O=C1COc2cc(O)ccc2N1CCN1CCCC1.
What is the InChIKey of 7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one?
The InChIKey is ZDQSIGCWOXOSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-11-3-4-12-13(9-11)19-10-14(18)16(12)8-7-15-5-1-2-6-15/h3-4,9,17H,1-2,5-8,10H2.
What are the key properties of 7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one?
7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one has a molecular weight of 262.31 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82063603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).