1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone

C18H27N3O — CID 165418773

IUPAC1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone
SMILESCN1C[C@H](C(=O)N2Cc3ccccc3C2)CC[C@H](N(C)C)C1
InChIInChI=1S/C18H27N3O/c1-19(2)17-9-8-16(10-20(3)13-17)18(22)21-11-14-6-4-5-7-15(14)12-21/h4-7,16-17H,8-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyRYCCXPJAXWWLLQ-SJORKVTESA-N
MW301.43 g/mol
LogP1.80
Rot. Bonds2

About 1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone

1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone (PubChem CID 165418773) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone
PubChem CID165418773
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone
SMILESCN1C[C@H](C(=O)N2Cc3ccccc3C2)CC[C@H](N(C)C)C1
InChIInChI=1S/C18H27N3O/c1-19(2)17-9-8-16(10-20(3)13-17)18(22)21-11-14-6-4-5-7-15(14)12-21/h4-7,16-17H,8-13H2,1-3H3/t16-,17+/m1/s1
InChIKeyRYCCXPJAXWWLLQ-SJORKVTESA-N
XLogP1.80
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone (CID 165418773) is 1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone is CN1C[C@H](C(=O)N2Cc3ccccc3C2)CC[C@H](N(C)C)C1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone?
The InChIKey is RYCCXPJAXWWLLQ-SJORKVTESA-N. The full InChI is InChI=1S/C18H27N3O/c1-19(2)17-9-8-16(10-20(3)13-17)18(22)21-11-14-6-4-5-7-15(14)12-21/h4-7,16-17H,8-13H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of 1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone?
1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone has a molecular weight of 301.43 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[(3R,6S)-6-(dimethylamino)-1-methylazepan-3-yl]methanone is sourced from PubChem (CID 165418773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).