tert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate

C22H24N4O4 — CID 129076190

IUPACtert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
SMILESCc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(=O)N[C@H]2CC(=O)OC(C)(C)C
InChIInChI=1S/C22H24N4O4/c1-12-19-15-7-6-13(14-10-23-26(5)11-14)8-16(15)21(28)24-17(20(19)30-25-12)9-18(27)29-22(2,3)4/h6-8,10-11,17H,9H2,1-5H3,(H,24,28)/t17-/m0/s1
InChIKeyBWDNKVJGSGVYIS-KRWDZBQOSA-N
MW408.46 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate

tert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate (PubChem CID 129076190) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is tert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
PubChem CID129076190
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Nametert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
SMILESCc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(=O)N[C@H]2CC(=O)OC(C)(C)C
InChIInChI=1S/C22H24N4O4/c1-12-19-15-7-6-13(14-10-23-26(5)11-14)8-16(15)21(28)24-17(20(19)30-25-12)9-18(27)29-22(2,3)4/h6-8,10-11,17H,9H2,1-5H3,(H,24,28)/t17-/m0/s1
InChIKeyBWDNKVJGSGVYIS-KRWDZBQOSA-N
XLogP3.57
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate (CID 129076190) is tert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate is Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(=O)N[C@H]2CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
The InChIKey is BWDNKVJGSGVYIS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-12-19-15-7-6-13(14-10-23-26(5)11-14)8-16(15)21(28)24-17(20(19)30-25-12)9-18(27)29-22(2,3)4/h6-8,10-11,17H,9H2,1-5H3,(H,24,28)/t17-/m0/s1.
What are the key properties of tert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate?
tert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate has a molecular weight of 408.46 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate is sourced from PubChem (CID 129076190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).