7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C15H18N2O4 — CID 115966211

IUPAC7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCC(O)C1CCN(C(=O)c2ccc3c(c2)OCC(=O)N3)C1
InChIInChI=1S/C15H18N2O4/c1-9(18)11-4-5-17(7-11)15(20)10-2-3-12-13(6-10)21-8-14(19)16-12/h2-3,6,9,11,18H,4-5,7-8H2,1H3,(H,16,19)
InChIKeyCUIBOWJZUNGKAF-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.86
Rot. Bonds2

About 7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 115966211) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID115966211
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCC(O)C1CCN(C(=O)c2ccc3c(c2)OCC(=O)N3)C1
InChIInChI=1S/C15H18N2O4/c1-9(18)11-4-5-17(7-11)15(20)10-2-3-12-13(6-10)21-8-14(19)16-12/h2-3,6,9,11,18H,4-5,7-8H2,1H3,(H,16,19)
InChIKeyCUIBOWJZUNGKAF-UHFFFAOYSA-N
XLogP0.86
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)piperidine-4-carbonitrile
CID 49063777
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120815250
4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 113364846
5-[[1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidin-3-yl]methyl]-N-propylpyridine-3-carboxamide
CID 169413284
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 112627387
7-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 125171816
6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 150432761
7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one
CID 106835369
3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259391
7-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 134003108
7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 30496869
(3S)-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 97141633

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 115966211) is 7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is CC(O)C1CCN(C(=O)c2ccc3c(c2)OCC(=O)N3)C1.
What is the InChIKey of 7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CUIBOWJZUNGKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-9(18)11-4-5-17(7-11)15(20)10-2-3-12-13(6-10)21-8-14(19)16-12/h2-3,6,9,11,18H,4-5,7-8H2,1H3,(H,16,19).
What are the key properties of 7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 290.32 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115966211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).