4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one

C15H18BrN3O3 — CID 119934161

IUPAC4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one
SMILESN[C@H]1CCN(C(=O)CCN2C(=O)COc3cc(Br)ccc32)C1
InChIInChI=1S/C15H18BrN3O3/c16-10-1-2-12-13(7-10)22-9-15(21)19(12)6-4-14(20)18-5-3-11(17)8-18/h1-2,7,11H,3-6,8-9,17H2/t11-/m0/s1
InChIKeyBZERDXDUASKLOI-NSHDSACASA-N
MW368.23 g/mol
LogP1.12
Rot. Bonds3

About 4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one

4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one (PubChem CID 119934161) has the molecular formula C15H18BrN3O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is 4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one
PubChem CID119934161
Molecular FormulaC15H18BrN3O3
Molecular Weight368.23 g/mol
Exact Mass367.05
IUPAC Name4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one
SMILESN[C@H]1CCN(C(=O)CCN2C(=O)COc3cc(Br)ccc32)C1
InChIInChI=1S/C15H18BrN3O3/c16-10-1-2-12-13(7-10)22-9-15(21)19(12)6-4-14(20)18-5-3-11(17)8-18/h1-2,7,11H,3-6,8-9,17H2/t11-/m0/s1
InChIKeyBZERDXDUASKLOI-NSHDSACASA-N
XLogP1.12
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one (CID 119934161) is 4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one is N[C@H]1CCN(C(=O)CCN2C(=O)COc3cc(Br)ccc32)C1.
What is the InChIKey of 4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one?
The InChIKey is BZERDXDUASKLOI-NSHDSACASA-N. The full InChI is InChI=1S/C15H18BrN3O3/c16-10-1-2-12-13(7-10)22-9-15(21)19(12)6-4-14(20)18-5-3-11(17)8-18/h1-2,7,11H,3-6,8-9,17H2/t11-/m0/s1.
What are the key properties of 4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one?
4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one has a molecular weight of 368.23 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one is sourced from PubChem (CID 119934161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).