[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone

C18H17BrN2O5 — CID 3740897

IUPAC[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone
SMILESO=C(c1cccc(Br)n1)N1CCOC(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H17BrN2O5/c19-17-3-1-2-14(20-17)18(22)21-6-7-23-13(9-21)10-24-12-4-5-15-16(8-12)26-11-25-15/h1-5,8,13H,6-7,9-11H2
InChIKeyJSDSUTMWLNPJJA-UHFFFAOYSA-N
MW421.25 g/mol
LogP2.49
Rot. Bonds4

About [2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone

[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone (PubChem CID 3740897) has the molecular formula C18H17BrN2O5 and a molecular weight of 421.25 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone
PubChem CID3740897
Molecular FormulaC18H17BrN2O5
Molecular Weight421.25 g/mol
Exact Mass420.03
IUPAC Name[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone
SMILESO=C(c1cccc(Br)n1)N1CCOC(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H17BrN2O5/c19-17-3-1-2-14(20-17)18(22)21-6-7-23-13(9-21)10-24-12-4-5-15-16(8-12)26-11-25-15/h1-5,8,13H,6-7,9-11H2
InChIKeyJSDSUTMWLNPJJA-UHFFFAOYSA-N
XLogP2.49
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(6-bromo-2-pyridinyl)-[2-[(4-methylphenoxy)methyl]morpholin-4-yl]methanone
CID 46100358
(6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 46100342
[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-phenylmethanone
CID 46156758
methyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
CID 3846581
(6-bromo-2-pyridinyl)-[(2S)-2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]methanone
CID 92759778
4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one
CID 3397743
1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-2-(9H-fluoren-9-yl)ethanone
CID 3762309
[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(2-methyl-5-phenylfuran-3-yl)methanone
CID 4993456
1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one
CID 74229061
1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone
CID 81211800
1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
CID 3807377
(4-chlorophenyl)-[(2S)-2-[(3-fluorophenoxy)methyl]morpholin-4-yl]methanone
CID 93336807

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone (CID 3740897) is [2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone is O=C(c1cccc(Br)n1)N1CCOC(COc2ccc3c(c2)OCO3)C1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone?
The InChIKey is JSDSUTMWLNPJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O5/c19-17-3-1-2-14(20-17)18(22)21-6-7-23-13(9-21)10-24-12-4-5-15-16(8-12)26-11-25-15/h1-5,8,13H,6-7,9-11H2.
What are the key properties of [2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone?
[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone has a molecular weight of 421.25 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-(6-bromo-2-pyridinyl)methanone is sourced from PubChem (CID 3740897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).