(3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one

C16H21N5O2 — CID 136588209

IUPAC(3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1C(=O)Cn1ncc2cc(C)cnc21
InChIInChI=1S/C16H21N5O2/c1-3-13-16(23)17-5-4-6-20(13)14(22)10-21-15-12(9-19-21)7-11(2)8-18-15/h7-9,13H,3-6,10H2,1-2H3,(H,17,23)/t13-/m0/s1
InChIKeyMFQDWSIAYKJPSB-ZDUSSCGKSA-N
MW315.38 g/mol
LogP0.87
Rot. Bonds3

About (3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one

(3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one (PubChem CID 136588209) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one
PubChem CID136588209
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one
SMILESCC[C@H]1C(=O)NCCCN1C(=O)Cn1ncc2cc(C)cnc21
InChIInChI=1S/C16H21N5O2/c1-3-13-16(23)17-5-4-6-20(13)14(22)10-21-15-12(9-19-21)7-11(2)8-18-15/h7-9,13H,3-6,10H2,1-2H3,(H,17,23)/t13-/m0/s1
InChIKeyMFQDWSIAYKJPSB-ZDUSSCGKSA-N
XLogP0.87
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one with MolForge

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Related Compounds

3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 136586998
(3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one
CID 136586977
(3S)-3-ethyl-4-[(5-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one
CID 146139687
3-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 63600833
3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one
CID 136587024
1-(6,8-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)ethanone
CID 167777529
(3R)-3-ethyl-4-[2-(1-methylcyclobutyl)oxyacetyl]-1,4-diazepan-2-one
CID 154787492
(3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one
CID 136586988
(3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one
CID 136587028
(3R)-3-ethyl-4-(4-imidazol-1-ylbutanoyl)-1,4-diazepan-2-one
CID 136586989
3-ethyl-4-(2-piperazin-1-ylacetyl)piperazin-2-one
CID 63600882
(3R)-3-ethyl-4-[(5-methyl-3-pyridinyl)sulfonyl]-1,4-diazepan-2-one
CID 139017835

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one?
The IUPAC name of (3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one (CID 136588209) is (3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one?
The canonical SMILES for (3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one is CC[C@H]1C(=O)NCCCN1C(=O)Cn1ncc2cc(C)cnc21.
What is the InChIKey of (3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one?
The InChIKey is MFQDWSIAYKJPSB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-13-16(23)17-5-4-6-20(13)14(22)10-21-15-12(9-19-21)7-11(2)8-18-15/h7-9,13H,3-6,10H2,1-2H3,(H,17,23)/t13-/m0/s1.
What are the key properties of (3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one?
(3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one has a molecular weight of 315.38 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one is sourced from PubChem (CID 136588209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).