6-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one

C18H19ClN4O2 — CID 70758639

IUPAC6-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
SMILESCc1oc(-c2ccccc2Cl)nc1CN1CCc2[nH][nH]c(=O)c2CC1
InChIInChI=1S/C18H19ClN4O2/c1-11-16(20-18(25-11)12-4-2-3-5-14(12)19)10-23-8-6-13-15(7-9-23)21-22-17(13)24/h2-5H,6-10H2,1H3,(H2,21,22,24)
InChIKeyNUPVXVQAAIOHMA-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.92
Rot. Bonds3

About 6-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one

6-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one (PubChem CID 70758639) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is 6-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one.

Molecular Properties

Compound Name6-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
PubChem CID70758639
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name6-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one
SMILESCc1oc(-c2ccccc2Cl)nc1CN1CCc2[nH][nH]c(=O)c2CC1
InChIInChI=1S/C18H19ClN4O2/c1-11-16(20-18(25-11)12-4-2-3-5-14(12)19)10-23-8-6-13-15(7-9-23)21-22-17(13)24/h2-5H,6-10H2,1H3,(H2,21,22,24)
InChIKeyNUPVXVQAAIOHMA-UHFFFAOYSA-N
XLogP2.92
TPSA77.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The IUPAC name of 6-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one (CID 70758639) is 6-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one.
What is the SMILES notation for 6-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The canonical SMILES for 6-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one is Cc1oc(-c2ccccc2Cl)nc1CN1CCc2[nH][nH]c(=O)c2CC1.
What is the InChIKey of 6-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
The InChIKey is NUPVXVQAAIOHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c1-11-16(20-18(25-11)12-4-2-3-5-14(12)19)10-23-8-6-13-15(7-9-23)21-22-17(13)24/h2-5H,6-10H2,1H3,(H2,21,22,24).
What are the key properties of 6-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one?
6-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one has a molecular weight of 358.83 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-3-one is sourced from PubChem (CID 70758639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).