(6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one

C20H28N4O2 — CID 29183197

IUPAC(6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@H](OCc2ccccc2)CN(Cc2ccn[nH]2)CC1=O
InChIInChI=1S/C20H28N4O2/c1-16(2)10-24-13-19(26-15-17-6-4-3-5-7-17)12-23(14-20(24)25)11-18-8-9-21-22-18/h3-9,16,19H,10-15H2,1-2H3,(H,21,22)/t19-/m1/s1
InChIKeyIVHOLRRCUZWMGW-LJQANCHMSA-N
MW356.47 g/mol
LogP2.30
Rot. Bonds7

About (6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one

(6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one (PubChem CID 29183197) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one
PubChem CID29183197
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@H](OCc2ccccc2)CN(Cc2ccn[nH]2)CC1=O
InChIInChI=1S/C20H28N4O2/c1-16(2)10-24-13-19(26-15-17-6-4-3-5-7-17)12-23(14-20(24)25)11-18-8-9-21-22-18/h3-9,16,19H,10-15H2,1-2H3,(H,21,22)/t19-/m1/s1
InChIKeyIVHOLRRCUZWMGW-LJQANCHMSA-N
XLogP2.30
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of (6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one (CID 29183197) is (6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one is CC(C)CN1C[C@H](OCc2ccccc2)CN(Cc2ccn[nH]2)CC1=O.
What is the InChIKey of (6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is IVHOLRRCUZWMGW-LJQANCHMSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-16(2)10-24-13-19(26-15-17-6-4-3-5-7-17)12-23(14-20(24)25)11-18-8-9-21-22-18/h3-9,16,19H,10-15H2,1-2H3,(H,21,22)/t19-/m1/s1.
What are the key properties of (6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one?
(6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 356.47 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 29183197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).