3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one

C23H27NO4 — CID 34475013

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)CCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H27NO4/c1-26-19-10-8-18(9-11-19)20-5-3-2-4-14-24(20)23(25)13-7-17-6-12-21-22(15-17)28-16-27-21/h6,8-12,15,20H,2-5,7,13-14,16H2,1H3/t20-/m0/s1
InChIKeyNHRCMIONRSJALN-FQEVSTJZSA-N
MW381.47 g/mol
LogP4.50
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one (PubChem CID 34475013) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
PubChem CID34475013
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)CCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H27NO4/c1-26-19-10-8-18(9-11-19)20-5-3-2-4-14-24(20)23(25)13-7-17-6-12-21-22(15-17)28-16-27-21/h6,8-12,15,20H,2-5,7,13-14,16H2,1H3/t20-/m0/s1
InChIKeyNHRCMIONRSJALN-FQEVSTJZSA-N
XLogP4.50
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46693300
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 40810312
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one
CID 18130265
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95761205
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 95579179
methyl N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 94160238
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 129428352
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24576153
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one (CID 34475013) is 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one is COc1ccc([C@@H]2CCCCCN2C(=O)CCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The InChIKey is NHRCMIONRSJALN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27NO4/c1-26-19-10-8-18(9-11-19)20-5-3-2-4-14-24(20)23(25)13-7-17-6-12-21-22(15-17)28-16-27-21/h6,8-12,15,20H,2-5,7,13-14,16H2,1H3/t20-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one has a molecular weight of 381.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 34475013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).