7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C18H18Cl2N4O2 — CID 131906861

IUPAC7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1cc(-c2nn(C)c(Cl)c2CN2CCOc3ccc(Cl)cc3C2)no1
InChIInChI=1S/C18H18Cl2N4O2/c1-11-7-15(22-26-11)17-14(18(20)23(2)21-17)10-24-5-6-25-16-4-3-13(19)8-12(16)9-24/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyFZKUQBWAFKTWOV-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.08
Rot. Bonds3

About 7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 131906861) has the molecular formula C18H18Cl2N4O2 and a molecular weight of 393.27 g/mol. Its IUPAC name is 7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID131906861
Molecular FormulaC18H18Cl2N4O2
Molecular Weight393.27 g/mol
Exact Mass392.08
IUPAC Name7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1cc(-c2nn(C)c(Cl)c2CN2CCOc3ccc(Cl)cc3C2)no1
InChIInChI=1S/C18H18Cl2N4O2/c1-11-7-15(22-26-11)17-14(18(20)23(2)21-17)10-24-5-6-25-16-4-3-13(19)8-12(16)9-24/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyFZKUQBWAFKTWOV-UHFFFAOYSA-N
XLogP4.08
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 131906861) is 7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1cc(-c2nn(C)c(Cl)c2CN2CCOc3ccc(Cl)cc3C2)no1.
What is the InChIKey of 7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is FZKUQBWAFKTWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2/c1-11-7-15(22-26-11)17-14(18(20)23(2)21-17)10-24-5-6-25-16-4-3-13(19)8-12(16)9-24/h3-4,7-8H,5-6,9-10H2,1-2H3.
What are the key properties of 7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 393.27 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 131906861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).