(6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

C22H29N3O3 — CID 29180937

IUPAC(6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@H](OCc2ccncc2)CN(Cc2ccc(O)cc2)CC1=O
InChIInChI=1S/C22H29N3O3/c1-17(2)11-25-14-21(28-16-19-7-9-23-10-8-19)13-24(15-22(25)27)12-18-3-5-20(26)6-4-18/h3-10,17,21,26H,11-16H2,1-2H3/t21-/m1/s1
InChIKeyRPJOKTVVMITWNO-OAQYLSRUSA-N
MW383.49 g/mol
LogP2.67
Rot. Bonds7

About (6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

(6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 29180937) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
PubChem CID29180937
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@H](OCc2ccncc2)CN(Cc2ccc(O)cc2)CC1=O
InChIInChI=1S/C22H29N3O3/c1-17(2)11-25-14-21(28-16-19-7-9-23-10-8-19)13-24(15-22(25)27)12-18-3-5-20(26)6-4-18/h3-10,17,21,26H,11-16H2,1-2H3/t21-/m1/s1
InChIKeyRPJOKTVVMITWNO-OAQYLSRUSA-N
XLogP2.67
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (CID 29180937) is (6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is CC(C)CN1C[C@H](OCc2ccncc2)CN(Cc2ccc(O)cc2)CC1=O.
What is the InChIKey of (6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is RPJOKTVVMITWNO-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-17(2)11-25-14-21(28-16-19-7-9-23-10-8-19)13-24(15-22(25)27)12-18-3-5-20(26)6-4-18/h3-10,17,21,26H,11-16H2,1-2H3/t21-/m1/s1.
What are the key properties of (6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
(6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 383.49 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 29180937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).