(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one

C27H28N2O3 — CID 92601517

IUPAC(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccccc1CC(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2ccccc2)C1
InChIInChI=1S/C27H28N2O3/c1-32-25-14-8-6-12-22(25)18-26(30)29-16-15-28-27(31)23(19-29)17-21-11-5-7-13-24(21)20-9-3-2-4-10-20/h2-14,23H,15-19H2,1H3,(H,28,31)/t23-/m1/s1
InChIKeyKOVAVFGDBHMMDN-HSZRJFAPSA-N
MW428.53 g/mol
LogP3.72
Rot. Bonds6

About (6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one

(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92601517) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92601517
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccccc1CC(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2ccccc2)C1
InChIInChI=1S/C27H28N2O3/c1-32-25-14-8-6-12-22(25)18-26(30)29-16-15-28-27(31)23(19-29)17-21-11-5-7-13-24(21)20-9-3-2-4-10-20/h2-14,23H,15-19H2,1H3,(H,28,31)/t23-/m1/s1
InChIKeyKOVAVFGDBHMMDN-HSZRJFAPSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (CID 92601517) is (6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is COc1ccccc1CC(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2ccccc2)C1.
What is the InChIKey of (6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is KOVAVFGDBHMMDN-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-32-25-14-8-6-12-22(25)18-26(30)29-16-15-28-27(31)23(19-29)17-21-11-5-7-13-24(21)20-9-3-2-4-10-20/h2-14,23H,15-19H2,1H3,(H,28,31)/t23-/m1/s1.
What are the key properties of (6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 428.53 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92601517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).