(5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine

C21H19BrN2O2 — CID 46855410

IUPAC(5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine
SMILESC=CC[C@@]1(c2ccc(Br)cc2OC)Oc2ccccc2C2=NCCN=C21
InChIInChI=1S/C21H19BrN2O2/c1-3-10-21(16-9-8-14(22)13-18(16)25-2)20-19(23-11-12-24-20)15-6-4-5-7-17(15)26-21/h3-9,13H,1,10-12H2,2H3/t21-/m0/s1
InChIKeyQZHQWKFGQYNVLG-NRFANRHFSA-N
MW411.30 g/mol
LogP4.57
Rot. Bonds4

About (5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine

(5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine (PubChem CID 46855410) has the molecular formula C21H19BrN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is (5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine.

Molecular Properties

Compound Name(5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine
PubChem CID46855410
Molecular FormulaC21H19BrN2O2
Molecular Weight411.30 g/mol
Exact Mass410.06
IUPAC Name(5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine
SMILESC=CC[C@@]1(c2ccc(Br)cc2OC)Oc2ccccc2C2=NCCN=C21
InChIInChI=1S/C21H19BrN2O2/c1-3-10-21(16-9-8-14(22)13-18(16)25-2)20-19(23-11-12-24-20)15-6-4-5-7-17(15)26-21/h3-9,13H,1,10-12H2,2H3/t21-/m0/s1
InChIKeyQZHQWKFGQYNVLG-NRFANRHFSA-N
XLogP4.57
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine?
The IUPAC name of (5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine (CID 46855410) is (5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine.
What is the SMILES notation for (5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine?
The canonical SMILES for (5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine is C=CC[C@@]1(c2ccc(Br)cc2OC)Oc2ccccc2C2=NCCN=C21.
What is the InChIKey of (5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine?
The InChIKey is QZHQWKFGQYNVLG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19BrN2O2/c1-3-10-21(16-9-8-14(22)13-18(16)25-2)20-19(23-11-12-24-20)15-6-4-5-7-17(15)26-21/h3-9,13H,1,10-12H2,2H3/t21-/m0/s1.
What are the key properties of (5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine?
(5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine has a molecular weight of 411.30 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-bromo-2-methoxyphenyl)-5-prop-2-enyl-2,3-dihydrochromeno[3,4-b]pyrazine is sourced from PubChem (CID 46855410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).