4-[1-[(4-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one

C25H29Cl3N2O3 — CID 6096225

IUPAC4-[1-[(4-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
SMILESCC(C)CC(COCc1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CCC1=O
InChIInChI=1S/C25H29Cl3N2O3/c1-17(2)13-21(16-33-15-18-3-5-19(26)6-4-18)30-12-11-29(10-9-24(30)31)25(32)22-8-7-20(27)14-23(22)28/h3-8,14,17,21H,9-13,15-16H2,1-2H3
InChIKeyCLEUGETVQSSVBO-UHFFFAOYSA-N
MW511.88 g/mol
LogP5.95
Rot. Bonds8

About 4-[1-[(4-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one

4-[1-[(4-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one (PubChem CID 6096225) has the molecular formula C25H29Cl3N2O3 and a molecular weight of 511.88 g/mol. Its IUPAC name is 4-[1-[(4-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[1-[(4-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
PubChem CID6096225
Molecular FormulaC25H29Cl3N2O3
Molecular Weight511.88 g/mol
Exact Mass510.12
IUPAC Name4-[1-[(4-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
SMILESCC(C)CC(COCc1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CCC1=O
InChIInChI=1S/C25H29Cl3N2O3/c1-17(2)13-21(16-33-15-18-3-5-19(26)6-4-18)30-12-11-29(10-9-24(30)31)25(32)22-8-7-20(27)14-23(22)28/h3-8,14,17,21H,9-13,15-16H2,1-2H3
InChIKeyCLEUGETVQSSVBO-UHFFFAOYSA-N
XLogP5.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.88
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[1-[(4-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one (CID 6096225) is 4-[1-[(4-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[1-[(4-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[1-[(4-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one is CC(C)CC(COCc1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CCC1=O.
What is the InChIKey of 4-[1-[(4-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one?
The InChIKey is CLEUGETVQSSVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl3N2O3/c1-17(2)13-21(16-33-15-18-3-5-19(26)6-4-18)30-12-11-29(10-9-24(30)31)25(32)22-8-7-20(27)14-23(22)28/h3-8,14,17,21H,9-13,15-16H2,1-2H3.
What are the key properties of 4-[1-[(4-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one?
4-[1-[(4-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one has a molecular weight of 511.88 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-chlorophenyl)methoxy]-4-methylpentan-2-yl]-1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 6096225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).