3-bromo-7-(diethylamino)-4-morpholin-4-ylchromen-2-one

C17H21BrN2O3 — CID 1204794

IUPAC3-bromo-7-(diethylamino)-4-morpholin-4-ylchromen-2-one
SMILESCCN(CC)c1ccc2c(N3CCOCC3)c(Br)c(=O)oc2c1
InChIInChI=1S/C17H21BrN2O3/c1-3-19(4-2)12-5-6-13-14(11-12)23-17(21)15(18)16(13)20-7-9-22-10-8-20/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyVTECRSWIDFRPNE-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.24
Rot. Bonds4

About 3-bromo-7-(diethylamino)-4-morpholin-4-ylchromen-2-one

3-bromo-7-(diethylamino)-4-morpholin-4-ylchromen-2-one (PubChem CID 1204794) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is 3-bromo-7-(diethylamino)-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-bromo-7-(diethylamino)-4-morpholin-4-ylchromen-2-one
PubChem CID1204794
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Name3-bromo-7-(diethylamino)-4-morpholin-4-ylchromen-2-one
SMILESCCN(CC)c1ccc2c(N3CCOCC3)c(Br)c(=O)oc2c1
InChIInChI=1S/C17H21BrN2O3/c1-3-19(4-2)12-5-6-13-14(11-12)23-17(21)15(18)16(13)20-7-9-22-10-8-20/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyVTECRSWIDFRPNE-UHFFFAOYSA-N
XLogP3.24
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(diethylamino)-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-bromo-7-(diethylamino)-4-morpholin-4-ylchromen-2-one (CID 1204794) is 3-bromo-7-(diethylamino)-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-bromo-7-(diethylamino)-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-bromo-7-(diethylamino)-4-morpholin-4-ylchromen-2-one is CCN(CC)c1ccc2c(N3CCOCC3)c(Br)c(=O)oc2c1.
What is the InChIKey of 3-bromo-7-(diethylamino)-4-morpholin-4-ylchromen-2-one?
The InChIKey is VTECRSWIDFRPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-3-19(4-2)12-5-6-13-14(11-12)23-17(21)15(18)16(13)20-7-9-22-10-8-20/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 3-bromo-7-(diethylamino)-4-morpholin-4-ylchromen-2-one?
3-bromo-7-(diethylamino)-4-morpholin-4-ylchromen-2-one has a molecular weight of 381.27 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(diethylamino)-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 1204794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).