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

C27H29F2N3O2 — CID 42172273

IUPAC1-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESOC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2ccc(F)c(F)c2)CCO3)CC1
InChIInChI=1S/C27H29F2N3O2/c28-24-5-3-21(15-25(24)29)18-32-12-13-34-26-6-4-20(14-22(26)19-32)17-31-10-7-27(33,8-11-31)23-2-1-9-30-16-23/h1-6,9,14-16,33H,7-8,10-13,17-19H2
InChIKeyZNKFQBUCOVAGKG-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.24
Rot. Bonds5

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

1-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (PubChem CID 42172273) has the molecular formula C27H29F2N3O2 and a molecular weight of 465.54 g/mol. Its IUPAC name is 1-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
PubChem CID42172273
Molecular FormulaC27H29F2N3O2
Molecular Weight465.54 g/mol
Exact Mass465.22
IUPAC Name1-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol
SMILESOC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2ccc(F)c(F)c2)CCO3)CC1
InChIInChI=1S/C27H29F2N3O2/c28-24-5-3-21(15-25(24)29)18-32-12-13-34-26-6-4-20(14-22(26)19-32)17-31-10-7-27(33,8-11-31)23-2-1-9-30-16-23/h1-6,9,14-16,33H,7-8,10-13,17-19H2
InChIKeyZNKFQBUCOVAGKG-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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The IUPAC name of 1-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol (CID 42172273) is 1-[[4-[(3,4-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-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The canonical SMILES for 1-[[4-[(3,4-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(Cc2ccc(F)c(F)c2)CCO3)CC1.
What is the InChIKey of 1-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
The InChIKey is ZNKFQBUCOVAGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O2/c28-24-5-3-21(15-25(24)29)18-32-12-13-34-26-6-4-20(14-22(26)19-32)17-31-10-7-27(33,8-11-31)23-2-1-9-30-16-23/h1-6,9,14-16,33H,7-8,10-13,17-19H2.
What are the key properties of 1-[[4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol?
1-[[4-[(3,4-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-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-pyridin-3-ylpiperidin-4-ol is sourced from PubChem (CID 42172273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).