(6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

C30H31N3O4 — CID 26137188

IUPAC(6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCC(C)(O)C#Cc1cccc(C(=O)N2CC(=O)N(Cc3ccccc3)C[C@H](OCc3cccnc3)C2)c1
InChIInChI=1S/C30H31N3O4/c1-30(2,36)14-13-23-10-6-12-26(16-23)29(35)33-20-27(37-22-25-11-7-15-31-17-25)19-32(28(34)21-33)18-24-8-4-3-5-9-24/h3-12,15-17,27,36H,18-22H2,1-2H3/t27-/m0/s1
InChIKeyMPPWSSCWJLCZQT-MHZLTWQESA-N
MW497.60 g/mol
LogP3.27
Rot. Bonds6

About (6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

(6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 26137188) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is (6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
PubChem CID26137188
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name(6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
SMILESCC(C)(O)C#Cc1cccc(C(=O)N2CC(=O)N(Cc3ccccc3)C[C@H](OCc3cccnc3)C2)c1
InChIInChI=1S/C30H31N3O4/c1-30(2,36)14-13-23-10-6-12-26(16-23)29(35)33-20-27(37-22-25-11-7-15-31-17-25)19-32(28(34)21-33)18-24-8-4-3-5-9-24/h3-12,15-17,27,36H,18-22H2,1-2H3/t27-/m0/s1
InChIKeyMPPWSSCWJLCZQT-MHZLTWQESA-N
XLogP3.27
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(6S)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26137189
(6S)-1-benzyl-4-(1-oxidopyridin-1-ium-4-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26136738
1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159271
(6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26227547
(6R)-4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26225778
1-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159826
1-benzyl-4-(3-pyrazin-2-ylpropanoyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45164788
4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159894
(6S)-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26215280
4-(4-phenylbutanoyl)-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45160042
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 26225341
(6S)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-phenylmethoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26226669

Frequently Asked Questions

What is the IUPAC name of (6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of (6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one (CID 26137188) is (6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is CC(C)(O)C#Cc1cccc(C(=O)N2CC(=O)N(Cc3ccccc3)C[C@H](OCc3cccnc3)C2)c1.
What is the InChIKey of (6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is MPPWSSCWJLCZQT-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31N3O4/c1-30(2,36)14-13-23-10-6-12-26(16-23)29(35)33-20-27(37-22-25-11-7-15-31-17-25)19-32(28(34)21-33)18-24-8-4-3-5-9-24/h3-12,15-17,27,36H,18-22H2,1-2H3/t27-/m0/s1.
What are the key properties of (6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one?
(6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 497.60 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-benzyl-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 26137188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).