(6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid

C22H26ClFN2O4 — CID 66976192

IUPAC(6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@H](Cn2ccccc2=O)[C@H](c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C22H26ClFN2O4/c1-22(2,3)18-13-26(21(28)29)12-15(11-25-9-5-4-6-19(25)27)20(30-18)14-7-8-16(23)17(24)10-14/h4-10,15,18,20H,11-13H2,1-3H3,(H,28,29)/t15-,18?,20-/m0/s1
InChIKeyNQTQAQAPRPKDAA-JSFUQZLZSA-N
MW436.91 g/mol
LogP4.42
Rot. Bonds3

About (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid

(6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid (PubChem CID 66976192) has the molecular formula C22H26ClFN2O4 and a molecular weight of 436.91 g/mol. Its IUPAC name is (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid
PubChem CID66976192
Molecular FormulaC22H26ClFN2O4
Molecular Weight436.91 g/mol
Exact Mass436.16
IUPAC Name(6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@H](Cn2ccccc2=O)[C@H](c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C22H26ClFN2O4/c1-22(2,3)18-13-26(21(28)29)12-15(11-25-9-5-4-6-19(25)27)20(30-18)14-7-8-16(23)17(24)10-14/h4-10,15,18,20H,11-13H2,1-3H3,(H,28,29)/t15-,18?,20-/m0/s1
InChIKeyNQTQAQAPRPKDAA-JSFUQZLZSA-N
XLogP4.42
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid (CID 66976192) is (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)C[C@H](Cn2ccccc2=O)[C@H](c2ccc(Cl)c(F)c2)O1.
What is the InChIKey of (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid?
The InChIKey is NQTQAQAPRPKDAA-JSFUQZLZSA-N. The full InChI is InChI=1S/C22H26ClFN2O4/c1-22(2,3)18-13-26(21(28)29)12-15(11-25-9-5-4-6-19(25)27)20(30-18)14-7-8-16(23)17(24)10-14/h4-10,15,18,20H,11-13H2,1-3H3,(H,28,29)/t15-,18?,20-/m0/s1.
What are the key properties of (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid?
(6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid has a molecular weight of 436.91 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66976192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).