4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C27H34N4O2 — CID 26347171

IUPAC4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCn1cc(CN2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)cn1
InChIInChI=1S/C27H34N4O2/c1-29-17-24(16-28-29)19-31-13-14-32-27-8-7-23(15-25(27)20-31)18-30-11-9-26(10-12-30)33-21-22-5-3-2-4-6-22/h2-8,15-17,26H,9-14,18-21H2,1H3
InChIKeyYUVKOUUIOCXCOY-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.00
Rot. Bonds7

About 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 26347171) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID26347171
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCn1cc(CN2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)cn1
InChIInChI=1S/C27H34N4O2/c1-29-17-24(16-28-29)19-31-13-14-32-27-8-7-23(15-25(27)20-31)18-30-11-9-26(10-12-30)33-21-22-5-3-2-4-6-22/h2-8,15-17,26H,9-14,18-21H2,1H3
InChIKeyYUVKOUUIOCXCOY-UHFFFAOYSA-N
XLogP4.00
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 26347171) is 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cn1cc(CN2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)cn1.
What is the InChIKey of 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is YUVKOUUIOCXCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-29-17-24(16-28-29)19-31-13-14-32-27-8-7-23(15-25(27)20-31)18-30-11-9-26(10-12-30)33-21-22-5-3-2-4-6-22/h2-8,15-17,26H,9-14,18-21H2,1H3.
What are the key properties of 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 446.60 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-4-yl)methyl]-7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 26347171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).