7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one

C18H23BrN2O2 — CID 56569802

IUPAC7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one
SMILESCC(C)NC1CCN(Cc2cc(=O)oc3cc(Br)ccc23)CC1
InChIInChI=1S/C18H23BrN2O2/c1-12(2)20-15-5-7-21(8-6-15)11-13-9-18(22)23-17-10-14(19)3-4-16(13)17/h3-4,9-10,12,15,20H,5-8,11H2,1-2H3
InChIKeyJSNRTDFVBQUJDG-UHFFFAOYSA-N
MW379.30 g/mol
LogP3.52
Rot. Bonds4

About 7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one

7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one (PubChem CID 56569802) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one
PubChem CID56569802
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC Name7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one
SMILESCC(C)NC1CCN(Cc2cc(=O)oc3cc(Br)ccc23)CC1
InChIInChI=1S/C18H23BrN2O2/c1-12(2)20-15-5-7-21(8-6-15)11-13-9-18(22)23-17-10-14(19)3-4-16(13)17/h3-4,9-10,12,15,20H,5-8,11H2,1-2H3
InChIKeyJSNRTDFVBQUJDG-UHFFFAOYSA-N
XLogP3.52
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one (CID 56569802) is 7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one is CC(C)NC1CCN(Cc2cc(=O)oc3cc(Br)ccc23)CC1.
What is the InChIKey of 7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one?
The InChIKey is JSNRTDFVBQUJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c1-12(2)20-15-5-7-21(8-6-15)11-13-9-18(22)23-17-10-14(19)3-4-16(13)17/h3-4,9-10,12,15,20H,5-8,11H2,1-2H3.
What are the key properties of 7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one?
7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one has a molecular weight of 379.30 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 56569802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).