(2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one

C17H22N4O — CID 95200182

IUPAC(2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESC[C@H]1CNC(=O)CCN1Cc1ccccc1Cn1cccn1
InChIInChI=1S/C17H22N4O/c1-14-11-18-17(22)7-10-20(14)12-15-5-2-3-6-16(15)13-21-9-4-8-19-21/h2-6,8-9,14H,7,10-13H2,1H3,(H,18,22)/t14-/m0/s1
InChIKeyFRCNIMOTGJYDQM-AWEZNQCLSA-N
MW298.39 g/mol
LogP1.64
Rot. Bonds4

About (2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one

(2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 95200182) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID95200182
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESC[C@H]1CNC(=O)CCN1Cc1ccccc1Cn1cccn1
InChIInChI=1S/C17H22N4O/c1-14-11-18-17(22)7-10-20(14)12-15-5-2-3-6-16(15)13-21-9-4-8-19-21/h2-6,8-9,14H,7,10-13H2,1H3,(H,18,22)/t14-/m0/s1
InChIKeyFRCNIMOTGJYDQM-AWEZNQCLSA-N
XLogP1.64
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of (2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one (CID 95200182) is (2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for (2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one is C[C@H]1CNC(=O)CCN1Cc1ccccc1Cn1cccn1.
What is the InChIKey of (2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is FRCNIMOTGJYDQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O/c1-14-11-18-17(22)7-10-20(14)12-15-5-2-3-6-16(15)13-21-9-4-8-19-21/h2-6,8-9,14H,7,10-13H2,1H3,(H,18,22)/t14-/m0/s1.
What are the key properties of (2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one?
(2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 298.39 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 95200182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).