7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one

C15H21N3O3 — CID 106835369

IUPAC7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(O)C1CCN(c2cc3c(cc2N)OCC(=O)N3)CC1
InChIInChI=1S/C15H21N3O3/c1-9(19)10-2-4-18(5-3-10)13-7-12-14(6-11(13)16)21-8-15(20)17-12/h6-7,9-10,19H,2-5,8,16H2,1H3,(H,17,20)
InChIKeyIRRDUXNVFBBEPA-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.20
Rot. Bonds2

About 7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one

7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 106835369) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID106835369
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(O)C1CCN(c2cc3c(cc2N)OCC(=O)N3)CC1
InChIInChI=1S/C15H21N3O3/c1-9(19)10-2-4-18(5-3-10)13-7-12-14(6-11(13)16)21-8-15(20)17-12/h6-7,9-10,19H,2-5,8,16H2,1H3,(H,17,20)
InChIKeyIRRDUXNVFBBEPA-UHFFFAOYSA-N
XLogP1.20
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one (CID 106835369) is 7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one is CC(O)C1CCN(c2cc3c(cc2N)OCC(=O)N3)CC1.
What is the InChIKey of 7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IRRDUXNVFBBEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9(19)10-2-4-18(5-3-10)13-7-12-14(6-11(13)16)21-8-15(20)17-12/h6-7,9-10,19H,2-5,8,16H2,1H3,(H,17,20).
What are the key properties of 7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one?
7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 291.35 g/mol, XLogP of 1.20, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[4-(1-hydroxyethyl)piperidin-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 106835369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).