1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol

C27H29F2N3O2 — CID 42169148

IUPAC1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESOC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cc(F)cc(F)c2)CCO3)CC1
InChIInChI=1S/C27H29F2N3O2/c28-24-13-21(14-25(29)15-24)18-32-10-11-34-26-4-3-20(12-22(26)19-32)17-31-8-5-27(33,6-9-31)23-2-1-7-30-16-23/h1-4,7,12-16,33H,5-6,8-11,17-19H2
InChIKeyPLKOUAITWSFMCK-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.24
Rot. Bonds5

About 1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol

1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (PubChem CID 42169148) has the molecular formula C27H29F2N3O2 and a molecular weight of 465.54 g/mol. Its IUPAC name is 1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
PubChem CID42169148
Molecular FormulaC27H29F2N3O2
Molecular Weight465.54 g/mol
Exact Mass465.22
IUPAC Name1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESOC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cc(F)cc(F)c2)CCO3)CC1
InChIInChI=1S/C27H29F2N3O2/c28-24-13-21(14-25(29)15-24)18-32-10-11-34-26-4-3-20(12-22(26)19-32)17-31-8-5-27(33,6-9-31)23-2-1-7-30-16-23/h1-4,7,12-16,33H,5-6,8-11,17-19H2
InChIKeyPLKOUAITWSFMCK-UHFFFAOYSA-N
XLogP4.24
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol with MolForge

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Related Compounds

(4s)-2'-(3,6-Dihydro-2h-Pyran-4-Yl)-4'-Fluoro-7'-(2-Fluoropyridin-3-Yl)spiro[1,3-Oxazole-4,9'-Xanthen]-2-Amine
CID 45254900
4-[3-[4-[(R)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 71777738
US9714221, Example 154
CID 130232819
US9714221, Example 153
CID 137194225
(4S)-2'-(3,6-dihydro-2H-pyran-5-yl)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 53464942
4-(3-(4-((3-Fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 71777743
4-[3-[4-[(S)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 71777745
US10399939, Example 127
CID 129096609
US9714221, Example 108
CID 130232786
US11149031, Example 252
CID 134520906
US11149031, Example 237
CID 134520953
US11149031, Example 249
CID 134521099

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The IUPAC name of 1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (CID 42169148) is 1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol.
What is the SMILES notation for 1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The canonical SMILES for 1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol is OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cc(F)cc(F)c2)CCO3)CC1.
What is the InChIKey of 1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The InChIKey is PLKOUAITWSFMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O2/c28-24-13-21(14-25(29)15-24)18-32-10-11-34-26-4-3-20(12-22(26)19-32)17-31-8-5-27(33,6-9-31)23-2-1-7-30-16-23/h1-4,7,12-16,33H,5-6,8-11,17-19H2.
What are the key properties of 1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol has a molecular weight of 465.54 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol is sourced from PubChem (CID 42169148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).