N-(2-hydroxy-2-phenylethyl)-6-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide

C26H29N5O3 — CID 53231165

IUPACN-(2-hydroxy-2-phenylethyl)-6-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide
SMILESO=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CCNc4ccccc4O3)CC2)nn1
InChIInChI=1S/C26H29N5O3/c32-22(19-6-2-1-3-7-19)18-28-25(33)21-10-11-24(30-29-21)31-16-13-26(14-17-31)12-15-27-20-8-4-5-9-23(20)34-26/h1-11,22,27,32H,12-18H2,(H,28,33)
InChIKeyUCCRHQVZBHVRIX-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.17
Rot. Bonds5

About N-(2-hydroxy-2-phenylethyl)-6-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide

N-(2-hydroxy-2-phenylethyl)-6-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide (PubChem CID 53231165) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(2-hydroxy-2-phenylethyl)-6-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-phenylethyl)-6-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide
PubChem CID53231165
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC NameN-(2-hydroxy-2-phenylethyl)-6-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide
SMILESO=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CCNc4ccccc4O3)CC2)nn1
InChIInChI=1S/C26H29N5O3/c32-22(19-6-2-1-3-7-19)18-28-25(33)21-10-11-24(30-29-21)31-16-13-26(14-17-31)12-15-27-20-8-4-5-9-23(20)34-26/h1-11,22,27,32H,12-18H2,(H,28,33)
InChIKeyUCCRHQVZBHVRIX-UHFFFAOYSA-N
XLogP3.17
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-phenylethyl)-6-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide?
The IUPAC name of N-(2-hydroxy-2-phenylethyl)-6-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide (CID 53231165) is N-(2-hydroxy-2-phenylethyl)-6-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-phenylethyl)-6-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-phenylethyl)-6-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide is O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CCNc4ccccc4O3)CC2)nn1.
What is the InChIKey of N-(2-hydroxy-2-phenylethyl)-6-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide?
The InChIKey is UCCRHQVZBHVRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c32-22(19-6-2-1-3-7-19)18-28-25(33)21-10-11-24(30-29-21)31-16-13-26(14-17-31)12-15-27-20-8-4-5-9-23(20)34-26/h1-11,22,27,32H,12-18H2,(H,28,33).
What are the key properties of N-(2-hydroxy-2-phenylethyl)-6-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide?
N-(2-hydroxy-2-phenylethyl)-6-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-phenylethyl)-6-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]-1'-ylpyridazine-3-carboxamide is sourced from PubChem (CID 53231165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).