(2,3-difluorophenyl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C27H28F2N4O2 — CID 29084448

IUPAC(2,3-difluorophenyl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(c1cccc(F)c1F)N1CCOc2ccc(CN3CCN(Cc4ccccn4)CC3)cc2C1
InChIInChI=1S/C27H28F2N4O2/c28-24-6-3-5-23(26(24)29)27(34)33-14-15-35-25-8-7-20(16-21(25)18-33)17-31-10-12-32(13-11-31)19-22-4-1-2-9-30-22/h1-9,16H,10-15,17-19H2
InChIKeyKYBZCGLIYJZISJ-UHFFFAOYSA-N
MW478.54 g/mol
LogP3.71
Rot. Bonds5

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

(2,3-difluorophenyl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 29084448) has the molecular formula C27H28F2N4O2 and a molecular weight of 478.54 g/mol. Its IUPAC name is (2,3-difluorophenyl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2,3-difluorophenyl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID29084448
Molecular FormulaC27H28F2N4O2
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name(2,3-difluorophenyl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(c1cccc(F)c1F)N1CCOc2ccc(CN3CCN(Cc4ccccn4)CC3)cc2C1
InChIInChI=1S/C27H28F2N4O2/c28-24-6-3-5-23(26(24)29)27(34)33-14-15-35-25-8-7-20(16-21(25)18-33)17-31-10-12-32(13-11-31)19-22-4-1-2-9-30-22/h1-9,16H,10-15,17-19H2
InChIKeyKYBZCGLIYJZISJ-UHFFFAOYSA-N
XLogP3.71
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2,3-difluorophenyl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 29084448) is (2,3-difluorophenyl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2,3-difluorophenyl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2,3-difluorophenyl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is O=C(c1cccc(F)c1F)N1CCOc2ccc(CN3CCN(Cc4ccccn4)CC3)cc2C1.
What is the InChIKey of (2,3-difluorophenyl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is KYBZCGLIYJZISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O2/c28-24-6-3-5-23(26(24)29)27(34)33-14-15-35-25-8-7-20(16-21(25)18-33)17-31-10-12-32(13-11-31)19-22-4-1-2-9-30-22/h1-9,16H,10-15,17-19H2.
What are the key properties of (2,3-difluorophenyl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2,3-difluorophenyl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 478.54 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 29084448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).