4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one

C17H27N3O2 — CID 24761282

IUPAC4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CO)N1CCN(Cc2cccnc2)CCC1=O
InChIInChI=1S/C17H27N3O2/c1-14(2)10-16(13-21)20-9-8-19(7-5-17(20)22)12-15-4-3-6-18-11-15/h3-4,6,11,14,16,21H,5,7-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyYOJFMWINPZJEGO-INIZCTEOSA-N
MW305.42 g/mol
LogP1.52
Rot. Bonds6

About 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one

4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one (PubChem CID 24761282) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
PubChem CID24761282
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CO)N1CCN(Cc2cccnc2)CCC1=O
InChIInChI=1S/C17H27N3O2/c1-14(2)10-16(13-21)20-9-8-19(7-5-17(20)22)12-15-4-3-6-18-11-15/h3-4,6,11,14,16,21H,5,7-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyYOJFMWINPZJEGO-INIZCTEOSA-N
XLogP1.52
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one (CID 24761282) is 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one is CC(C)C[C@@H](CO)N1CCN(Cc2cccnc2)CCC1=O.
What is the InChIKey of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is YOJFMWINPZJEGO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-14(2)10-16(13-21)20-9-8-19(7-5-17(20)22)12-15-4-3-6-18-11-15/h3-4,6,11,14,16,21H,5,7-10,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 305.42 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 24761282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).