(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione

C24H28ClNO6 — CID 70922310

IUPAC(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione
SMILESCOc1cc(OC)c(CN2C[C@@H](Cc3cc(Cl)ccc3OC)C(=O)CCC2=O)c(OC)c1
InChIInChI=1S/C24H28ClNO6/c1-29-18-11-22(31-3)19(23(12-18)32-4)14-26-13-16(20(27)6-8-24(26)28)9-15-10-17(25)5-7-21(15)30-2/h5,7,10-12,16H,6,8-9,13-14H2,1-4H3/t16-/m1/s1
InChIKeyQYORFUGTQJUBAM-MRXNPFEDSA-N
MW461.94 g/mol
LogP3.92
Rot. Bonds8

About (6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione

(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione (PubChem CID 70922310) has the molecular formula C24H28ClNO6 and a molecular weight of 461.94 g/mol. Its IUPAC name is (6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione.

Molecular Properties

Compound Name(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione
PubChem CID70922310
Molecular FormulaC24H28ClNO6
Molecular Weight461.94 g/mol
Exact Mass461.16
IUPAC Name(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione
SMILESCOc1cc(OC)c(CN2C[C@@H](Cc3cc(Cl)ccc3OC)C(=O)CCC2=O)c(OC)c1
InChIInChI=1S/C24H28ClNO6/c1-29-18-11-22(31-3)19(23(12-18)32-4)14-26-13-16(20(27)6-8-24(26)28)9-15-10-17(25)5-7-21(15)30-2/h5,7,10-12,16H,6,8-9,13-14H2,1-4H3/t16-/m1/s1
InChIKeyQYORFUGTQJUBAM-MRXNPFEDSA-N
XLogP3.92
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.94
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione with MolForge

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Related Compounds

3-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-one
CID 82298629
tert-butyl 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate
CID 66934849
4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid
CID 123818197
3-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2,5-dione
CID 82159776
3-amino-1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 82160149
tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate
CID 88994374
1-[(2,5-dimethoxyphenyl)methyl]-4-ethenylpyrrolidin-2-one
CID 168684467
1-[(5-chloro-2-methoxyphenyl)methyl]azetidin-3-amine
CID 63761103
2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
CID 68963763
(3R,6S)-3-[(5-chloro-2-methoxyphenyl)methyl]-5-(4-chlorophenyl)sulfonyl-6-methyl-1-azabicyclo[3.2.0]heptane-4,7-dione
CID 66935170
4-chloro-2-(fluoromethyl)-1-methoxybenzene
CID 142810663
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione?
The IUPAC name of (6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione (CID 70922310) is (6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione.
What is the SMILES notation for (6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione?
The canonical SMILES for (6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione is COc1cc(OC)c(CN2C[C@@H](Cc3cc(Cl)ccc3OC)C(=O)CCC2=O)c(OC)c1.
What is the InChIKey of (6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione?
The InChIKey is QYORFUGTQJUBAM-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28ClNO6/c1-29-18-11-22(31-3)19(23(12-18)32-4)14-26-13-16(20(27)6-8-24(26)28)9-15-10-17(25)5-7-21(15)30-2/h5,7,10-12,16H,6,8-9,13-14H2,1-4H3/t16-/m1/s1.
What are the key properties of (6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione?
(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione has a molecular weight of 461.94 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione is sourced from PubChem (CID 70922310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).