(3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one

C18H21N3O2 — CID 136586977

IUPAC(3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one
SMILESCC[C@@H]1C(=O)NCCCN1C(=O)Cc1ccc2cnccc2c1
InChIInChI=1S/C18H21N3O2/c1-2-16-18(23)20-7-3-9-21(16)17(22)11-13-4-5-15-12-19-8-6-14(15)10-13/h4-6,8,10,12,16H,2-3,7,9,11H2,1H3,(H,20,23)/t16-/m1/s1
InChIKeyBUHRAPIPTZCZTH-MRXNPFEDSA-N
MW311.38 g/mol
LogP1.90
Rot. Bonds3

About (3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one

(3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one (PubChem CID 136586977) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one
PubChem CID136586977
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one
SMILESCC[C@@H]1C(=O)NCCCN1C(=O)Cc1ccc2cnccc2c1
InChIInChI=1S/C18H21N3O2/c1-2-16-18(23)20-7-3-9-21(16)17(22)11-13-4-5-15-12-19-8-6-14(15)10-13/h4-6,8,10,12,16H,2-3,7,9,11H2,1H3,(H,20,23)/t16-/m1/s1
InChIKeyBUHRAPIPTZCZTH-MRXNPFEDSA-N
XLogP1.90
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one
CID 136587024
(3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one
CID 136587028
ethyl 2-isoquinolin-6-ylacetate
CID 53408596
(3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one
CID 136588209
(3S)-3-ethyl-4-[5-(methoxymethyl)pyridine-3-carbonyl]-1,4-diazepan-2-one
CID 138024641
(3R)-4-[2-(4-ethoxyphenyl)acetyl]-3-methyl-1,4-diazepan-2-one
CID 99791509
(3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one
CID 136586989
2-isoquinolin-6-ylacetic acid
CID 19098542
1-isoquinolin-6-ylpentane-2,4-dione
CID 159448998
(3S)-3-ethyl-4-(2-pyridin-3-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-2-one
CID 136587026
6-[[(2R)-2-methyl-1,4-diazonan-1-yl]methyl]isoquinoline
CID 58080818
(3S)-3-ethyl-4-(pyrazolo[1,5-a]pyrazine-3-carbonyl)-1,4-diazepan-2-one
CID 138024647

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one?
The IUPAC name of (3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one (CID 136586977) is (3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one?
The canonical SMILES for (3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one is CC[C@@H]1C(=O)NCCCN1C(=O)Cc1ccc2cnccc2c1.
What is the InChIKey of (3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one?
The InChIKey is BUHRAPIPTZCZTH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-2-16-18(23)20-7-3-9-21(16)17(22)11-13-4-5-15-12-19-8-6-14(15)10-13/h4-6,8,10,12,16H,2-3,7,9,11H2,1H3,(H,20,23)/t16-/m1/s1.
What are the key properties of (3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one?
(3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one has a molecular weight of 311.38 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one is sourced from PubChem (CID 136586977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).