(3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one

C18H23BrN2O4 — CID 51622498

IUPAC(3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one
SMILESO=C1c2cc(Br)ccc2OC[C@]1(CN1CCOCC1)N1CCOCC1
InChIInChI=1S/C18H23BrN2O4/c19-14-1-2-16-15(11-14)17(22)18(13-25-16,21-5-9-24-10-6-21)12-20-3-7-23-8-4-20/h1-2,11H,3-10,12-13H2/t18-/m0/s1
InChIKeyCXRPBVXTOAHYCU-SFHVURJKSA-N
MW411.30 g/mol
LogP1.43
Rot. Bonds3

About (3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one

(3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one (PubChem CID 51622498) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is (3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one.

Molecular Properties

Compound Name(3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one
PubChem CID51622498
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Name(3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one
SMILESO=C1c2cc(Br)ccc2OC[C@]1(CN1CCOCC1)N1CCOCC1
InChIInChI=1S/C18H23BrN2O4/c19-14-1-2-16-15(11-14)17(22)18(13-25-16,21-5-9-24-10-6-21)12-20-3-7-23-8-4-20/h1-2,11H,3-10,12-13H2/t18-/m0/s1
InChIKeyCXRPBVXTOAHYCU-SFHVURJKSA-N
XLogP1.43
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one?
The IUPAC name of (3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one (CID 51622498) is (3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one.
What is the SMILES notation for (3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one?
The canonical SMILES for (3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one is O=C1c2cc(Br)ccc2OC[C@]1(CN1CCOCC1)N1CCOCC1.
What is the InChIKey of (3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one?
The InChIKey is CXRPBVXTOAHYCU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c19-14-1-2-16-15(11-14)17(22)18(13-25-16,21-5-9-24-10-6-21)12-20-3-7-23-8-4-20/h1-2,11H,3-10,12-13H2/t18-/m0/s1.
What are the key properties of (3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one?
(3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one has a molecular weight of 411.30 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one is sourced from PubChem (CID 51622498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).