[(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

C24H25ClN4O3 — CID 124950803

IUPAC[(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESC[C@]1(C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C24H25ClN4O3/c1-24(12-22(28-32-24)18-6-2-3-7-20(18)25)23(30)29-9-10-31-15-16(14-29)11-17-5-4-8-21-19(17)13-26-27-21/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,27)/t16-,24+/m0/s1
InChIKeyDECHZFVXZZEPAC-UPCLLVRISA-N
MW452.94 g/mol
LogP3.82
Rot. Bonds4

About [(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

[(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124950803) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is [(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124950803
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name[(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESC[C@]1(C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C24H25ClN4O3/c1-24(12-22(28-32-24)18-6-2-3-7-20(18)25)23(30)29-9-10-31-15-16(14-29)11-17-5-4-8-21-19(17)13-26-27-21/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,27)/t16-,24+/m0/s1
InChIKeyDECHZFVXZZEPAC-UPCLLVRISA-N
XLogP3.82
TPSA79.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124950803) is [(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is C[C@]1(C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)CC(c2ccccc2Cl)=NO1.
What is the InChIKey of [(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is DECHZFVXZZEPAC-UPCLLVRISA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-24(12-22(28-32-24)18-6-2-3-7-20(18)25)23(30)29-9-10-31-15-16(14-29)11-17-5-4-8-21-19(17)13-26-27-21/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,27)/t16-,24+/m0/s1.
What are the key properties of [(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 452.94 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]-[(6S)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124950803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).