2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid

C25H32Cl2N2O4 — CID 66975181

IUPAC2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid
SMILESCOc1ccc(CNCC2OC(C(C)(C)C)CN(C(=O)O)CC2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H32Cl2N2O4/c1-25(2,3)23-15-29(24(30)31)14-19(17-7-10-20(26)21(27)11-17)22(33-23)13-28-12-16-5-8-18(32-4)9-6-16/h5-11,19,22-23,28H,12-15H2,1-4H3,(H,30,31)
InChIKeyQRNNZZOMHHTMCZ-UHFFFAOYSA-N
MW495.45 g/mol
LogP5.67
Rot. Bonds6

About 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid

2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid (PubChem CID 66975181) has the molecular formula C25H32Cl2N2O4 and a molecular weight of 495.45 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid
PubChem CID66975181
Molecular FormulaC25H32Cl2N2O4
Molecular Weight495.45 g/mol
Exact Mass494.17
IUPAC Name2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid
SMILESCOc1ccc(CNCC2OC(C(C)(C)C)CN(C(=O)O)CC2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H32Cl2N2O4/c1-25(2,3)23-15-29(24(30)31)14-19(17-7-10-20(26)21(27)11-17)22(33-23)13-28-12-16-5-8-18(32-4)9-6-16/h5-11,19,22-23,28H,12-15H2,1-4H3,(H,30,31)
InChIKeyQRNNZZOMHHTMCZ-UHFFFAOYSA-N
XLogP5.67
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid (CID 66975181) is 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid is COc1ccc(CNCC2OC(C(C)(C)C)CN(C(=O)O)CC2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid?
The InChIKey is QRNNZZOMHHTMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O4/c1-25(2,3)23-15-29(24(30)31)14-19(17-7-10-20(26)21(27)11-17)22(33-23)13-28-12-16-5-8-18(32-4)9-6-16/h5-11,19,22-23,28H,12-15H2,1-4H3,(H,30,31).
What are the key properties of 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid?
2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid has a molecular weight of 495.45 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66975181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).