acetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine

C24H22ClN5O2 — CID 153346562

IUPACacetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine
SMILESCC(N)=O.Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C22H17ClN4O.C2H5NO/c1-13-21-18-8-5-15(16-10-25-27(2)12-16)9-19(18)22(24-11-20(21)28-26-13)14-3-6-17(23)7-4-14;1-2(3)4/h3-10,12H,11H2,1-2H3;1H3,(H2,3,4)
InChIKeyNNTFSRDNEUPNJA-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.55
Rot. Bonds2

About acetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine

acetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine (PubChem CID 153346562) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is acetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine.

Molecular Properties

Compound Nameacetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine
PubChem CID153346562
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Nameacetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine
SMILESCC(N)=O.Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C22H17ClN4O.C2H5NO/c1-13-21-18-8-5-15(16-10-25-27(2)12-16)9-19(18)22(24-11-20(21)28-26-13)14-3-6-17(23)7-4-14;1-2(3)4/h3-10,12H,11H2,1-2H3;1H3,(H2,3,4)
InChIKeyNNTFSRDNEUPNJA-UHFFFAOYSA-N
XLogP4.55
TPSA99.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine?
The IUPAC name of acetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine (CID 153346562) is acetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine.
What is the SMILES notation for acetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine?
The canonical SMILES for acetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine is CC(N)=O.Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=NC2.
What is the InChIKey of acetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine?
The InChIKey is NNTFSRDNEUPNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O.C2H5NO/c1-13-21-18-8-5-15(16-10-25-27(2)12-16)9-19(18)22(24-11-20(21)28-26-13)14-3-6-17(23)7-4-14;1-2(3)4/h3-10,12H,11H2,1-2H3;1H3,(H2,3,4).
What are the key properties of acetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine?
acetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine has a molecular weight of 447.93 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine is sourced from PubChem (CID 153346562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).