1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C20H27N3O2 — CID 138386314

IUPAC1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2cc[nH]c2c1)N1CCCN(CC2CCCCO2)CC1
InChIInChI=1S/C20H27N3O2/c24-20(17-6-5-16-7-8-21-19(16)14-17)23-10-3-9-22(11-12-23)15-18-4-1-2-13-25-18/h5-8,14,18,21H,1-4,9-13,15H2
InChIKeyGJSNCUQSCQOQBT-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.88
Rot. Bonds3

About 1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone

1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 138386314) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID138386314
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc2cc[nH]c2c1)N1CCCN(CC2CCCCO2)CC1
InChIInChI=1S/C20H27N3O2/c24-20(17-6-5-16-7-8-21-19(16)14-17)23-10-3-9-22(11-12-23)15-18-4-1-2-13-25-18/h5-8,14,18,21H,1-4,9-13,15H2
InChIKeyGJSNCUQSCQOQBT-UHFFFAOYSA-N
XLogP2.88
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-amino-3H-benzimidazol-5-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 121333740
[4-(methylamino)phenyl]-[4-(oxan-2-ylmethyl)piperazin-1-yl]methanone
CID 139375674
(2,6-difluorophenyl)-[4-[[(2R)-oxan-2-yl]methyl]piperazin-1-yl]methanone
CID 95258451
(4-cyclopentyloxy-3-methoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55979698
1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 84586067
(3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 121333742
(2R)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990012
(2S)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990013
(2R)-N-benzyl-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 92990014
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-6-yl)methanone
CID 94613419
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-indol-6-yl)methanone
CID 51088257
(5-bromothiophen-3-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 60739680

Frequently Asked Questions

What is the IUPAC name of 1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 138386314) is 1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc2cc[nH]c2c1)N1CCCN(CC2CCCCO2)CC1.
What is the InChIKey of 1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GJSNCUQSCQOQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c24-20(17-6-5-16-7-8-21-19(16)14-17)23-10-3-9-22(11-12-23)15-18-4-1-2-13-25-18/h5-8,14,18,21H,1-4,9-13,15H2.
What are the key properties of 1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 341.45 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138386314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).