(6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

C24H30N4O2 — CID 28739133

IUPAC(6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@H](OCc2ccncc2)CN(Cc2c[nH]c3ccccc23)CC1=O
InChIInChI=1S/C24H30N4O2/c1-18(2)12-28-15-21(30-17-19-7-9-25-10-8-19)14-27(16-24(28)29)13-20-11-26-23-6-4-3-5-22(20)23/h3-11,18,21,26H,12-17H2,1-2H3/t21-/m1/s1
InChIKeyLCICVUVHINHETH-OAQYLSRUSA-N
MW406.53 g/mol
LogP3.45
Rot. Bonds7

About (6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

(6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 28739133) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
PubChem CID28739133
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name(6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@H](OCc2ccncc2)CN(Cc2c[nH]c3ccccc23)CC1=O
InChIInChI=1S/C24H30N4O2/c1-18(2)12-28-15-21(30-17-19-7-9-25-10-8-19)14-27(16-24(28)29)13-20-11-26-23-6-4-3-5-22(20)23/h3-11,18,21,26H,12-17H2,1-2H3/t21-/m1/s1
InChIKeyLCICVUVHINHETH-OAQYLSRUSA-N
XLogP3.45
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one with MolForge

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Related Compounds

1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
CID 45163509
(6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 29180937
(6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one
CID 29183197
(6S)-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-4-(quinolin-4-ylmethyl)-1,4-diazepan-2-one
CID 26228751
4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 45165363
4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45162830
(6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26134582
(6R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136814
(6S)-4-[(2-methyl-1H-imidazol-5-yl)methyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26136003
(6R)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26215263
(6S)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26221720
(6R)-4-(1-ethylpiperidin-4-yl)-1-(2-methylpropyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26137654

Frequently Asked Questions

What is the IUPAC name of (6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (CID 28739133) is (6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is CC(C)CN1C[C@H](OCc2ccncc2)CN(Cc2c[nH]c3ccccc23)CC1=O.
What is the InChIKey of (6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is LCICVUVHINHETH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-18(2)12-28-15-21(30-17-19-7-9-25-10-8-19)14-27(16-24(28)29)13-20-11-26-23-6-4-3-5-22(20)23/h3-11,18,21,26H,12-17H2,1-2H3/t21-/m1/s1.
What are the key properties of (6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
(6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 406.53 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(1H-indol-3-ylmethyl)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 28739133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).