(6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone

C17H20BrNO2 — CID 36713025

IUPAC(6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)C2=Cc3cc(Br)ccc3OC2)C1
InChIInChI=1S/C17H20BrNO2/c1-11-5-12(2)9-19(8-11)17(20)14-6-13-7-15(18)3-4-16(13)21-10-14/h3-4,6-7,11-12H,5,8-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyNVBOFHBDWKZEGE-VXGBXAGGSA-N
MW350.26 g/mol
LogP3.73
Rot. Bonds1

About (6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone

(6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 36713025) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is (6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID36713025
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name(6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)C2=Cc3cc(Br)ccc3OC2)C1
InChIInChI=1S/C17H20BrNO2/c1-11-5-12(2)9-19(8-11)17(20)14-6-13-7-15(18)3-4-16(13)21-10-14/h3-4,6-7,11-12H,5,8-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyNVBOFHBDWKZEGE-VXGBXAGGSA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone with MolForge

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Related Compounds

(6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029938
[4-(6-bromo-2H-chromene-3-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 32890239
1-(6-methoxy-2H-chromene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118636
(3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122112139
(6-bromo-2H-chromen-3-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030457
2H-chromen-3-yl-[(3S)-3-methylpiperidin-1-yl]methanone
CID 36706766
6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide
CID 112548223
(1S,5R)-3-(6-chloro-2H-chromene-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
CID 90653520
6-bromo-N-[(3-hydroxycyclopentyl)methyl]-2H-chromene-3-carboxamide
CID 103280040
tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate
CID 118863986
6-bromo-N-[(3-methyloxetan-3-yl)methyl]-2H-chromene-3-carboxamide
CID 78957328
(2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid
CID 107834199

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone (CID 36713025) is (6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone is C[C@@H]1C[C@@H](C)CN(C(=O)C2=Cc3cc(Br)ccc3OC2)C1.
What is the InChIKey of (6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is NVBOFHBDWKZEGE-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-11-5-12(2)9-19(8-11)17(20)14-6-13-7-15(18)3-4-16(13)21-10-14/h3-4,6-7,11-12H,5,8-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone?
(6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 350.26 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 36713025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).