methyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate

C26H30N4O5 — CID 30868477

IUPACmethyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccc(C)o4)[nH]n2)CCO3)CC1
InChIInChI=1S/C26H30N4O5/c1-17-3-5-24(35-17)21-14-22(28-27-21)25(31)30-11-12-34-23-6-4-18(13-20(23)16-30)15-29-9-7-19(8-10-29)26(32)33-2/h3-6,13-14,19H,7-12,15-16H2,1-2H3,(H,27,28)
InChIKeyIAYPPUJGOOQNRU-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.40
Rot. Bonds5

About methyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate

methyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate (PubChem CID 30868477) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate
PubChem CID30868477
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Namemethyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccc(C)o4)[nH]n2)CCO3)CC1
InChIInChI=1S/C26H30N4O5/c1-17-3-5-24(35-17)21-14-22(28-27-21)25(31)30-11-12-34-23-6-4-18(13-20(23)16-30)15-29-9-7-19(8-10-29)26(32)33-2/h3-6,13-14,19H,7-12,15-16H2,1-2H3,(H,27,28)
InChIKeyIAYPPUJGOOQNRU-UHFFFAOYSA-N
XLogP3.40
TPSA100.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate (CID 30868477) is methyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccc(C)o4)[nH]n2)CCO3)CC1.
What is the InChIKey of methyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate?
The InChIKey is IAYPPUJGOOQNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-17-3-5-24(35-17)21-14-22(28-27-21)25(31)30-11-12-34-23-6-4-18(13-20(23)16-30)15-29-9-7-19(8-10-29)26(32)33-2/h3-6,13-14,19H,7-12,15-16H2,1-2H3,(H,27,28).
What are the key properties of methyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate?
methyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 30868477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).