(2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate

C22H21N3O5 — CID 42932150

IUPAC(2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC(C(N)=O)c2ccccc2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C22H21N3O5/c1-25-13-16(22(27)30-20(21(23)26)14-6-3-2-4-7-14)19(24-25)15-8-9-17-18(12-15)29-11-5-10-28-17/h2-4,6-9,12-13,20H,5,10-11H2,1H3,(H2,23,26)
InChIKeyPGTUGQYHOHEAQT-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.63
Rot. Bonds5

About (2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate

(2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate (PubChem CID 42932150) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate
PubChem CID42932150
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC(C(N)=O)c2ccccc2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C22H21N3O5/c1-25-13-16(22(27)30-20(21(23)26)14-6-3-2-4-7-14)19(24-25)15-8-9-17-18(12-15)29-11-5-10-28-17/h2-4,6-9,12-13,20H,5,10-11H2,1H3,(H2,23,26)
InChIKeyPGTUGQYHOHEAQT-UHFFFAOYSA-N
XLogP2.63
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone
CID 35810279
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide
CID 30377887
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide
CID 71911696
(1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol
CID 25377060
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43012605
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 4961903
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide
CID 29202977
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazole-4-carboxamide
CID 31789974
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39967297
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27048956
methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate
CID 146076912
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 43046940

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate (CID 42932150) is (2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OC(C(N)=O)c2ccccc2)c(-c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate?
The InChIKey is PGTUGQYHOHEAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-25-13-16(22(27)30-20(21(23)26)14-6-3-2-4-7-14)19(24-25)15-8-9-17-18(12-15)29-11-5-10-28-17/h2-4,6-9,12-13,20H,5,10-11H2,1H3,(H2,23,26).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate?
(2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 42932150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).