1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone

C15H19NO3 — CID 95021274

IUPAC1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2cccc3c2OCO3)CC1
InChIInChI=1S/C15H19NO3/c1-11-4-3-8-16(9-7-11)15(17)12-5-2-6-13-14(12)19-10-18-13/h2,5-6,11H,3-4,7-10H2,1H3/t11-/m1/s1
InChIKeyBELOUCYBFPPFKC-LLVKDONJSA-N
MW261.32 g/mol
LogP2.68
Rot. Bonds1

About 1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone

1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone (PubChem CID 95021274) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone
PubChem CID95021274
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2cccc3c2OCO3)CC1
InChIInChI=1S/C15H19NO3/c1-11-4-3-8-16(9-7-11)15(17)12-5-2-6-13-14(12)19-10-18-13/h2,5-6,11H,3-4,7-10H2,1H3/t11-/m1/s1
InChIKeyBELOUCYBFPPFKC-LLVKDONJSA-N
XLogP2.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone
CID 110699409
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
1,3-benzodioxol-4-yl-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613125
1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734307
1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514469
1,3-benzodioxol-4-yl-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95737390
(3-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 55247851
1,3-benzodioxol-4-yl-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]methanone
CID 55858815
2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
CID 129341908
1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone
CID 95974654
(3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 103989224
(3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone
CID 106544396

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone (CID 95021274) is 1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone is C[C@@H]1CCCN(C(=O)c2cccc3c2OCO3)CC1.
What is the InChIKey of 1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone?
The InChIKey is BELOUCYBFPPFKC-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-4-3-8-16(9-7-11)15(17)12-5-2-6-13-14(12)19-10-18-13/h2,5-6,11H,3-4,7-10H2,1H3/t11-/m1/s1.
What are the key properties of 1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone?
1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone has a molecular weight of 261.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone is sourced from PubChem (CID 95021274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).