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

C26H26F2N4O2 — CID 29149708

IUPAC(2,3-difluorophenyl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(c1cccc(F)c1F)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1
InChIInChI=1S/C26H26F2N4O2/c27-22-5-3-4-21(25(22)28)26(33)32-14-15-34-23-8-7-19(16-20(23)18-32)17-30-10-12-31(13-11-30)24-6-1-2-9-29-24/h1-9,16H,10-15,17-18H2
InChIKeyNFARHNVDXLJKDL-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.72
Rot. Bonds4

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

(2,3-difluorophenyl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 29149708) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is (2,3-difluorophenyl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2,3-difluorophenyl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID29149708
Molecular FormulaC26H26F2N4O2
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC Name(2,3-difluorophenyl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(c1cccc(F)c1F)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1
InChIInChI=1S/C26H26F2N4O2/c27-22-5-3-4-21(25(22)28)26(33)32-14-15-34-23-8-7-19(16-20(23)18-32)17-30-10-12-31(13-11-30)24-6-1-2-9-29-24/h1-9,16H,10-15,17-18H2
InChIKeyNFARHNVDXLJKDL-UHFFFAOYSA-N
XLogP3.72
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

Sonidegib
CID 24775005
Eleclazine
CID 71183216
Mppf F-18
CID 449646
4-Fluoro-N-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-N-2-pyridinylbenzamide
CID 6603915
Sun 8399
CID 131339
3-Chloro-4-[4-(4-pyridin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 15490956
4-(18F)fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-N-pyridin-2-yl(18F)benzamide
CID 449647
4-Fluoro-N-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-methyl-N-pyridin-2-yl-benzamide
CID 10623356
(4-Ethoxy-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
CID 891507
2-[4-[2-(2-Ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]acetic acid
CID 3012021
N-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-N-pyridin-2-yl-benzamide
CID 9823206
N-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-4-methyl-N-pyridin-2-yl-benzamide
CID 10025720

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2,3-difluorophenyl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 29149708) is (2,3-difluorophenyl)-[7-[(4-pyridin-2-ylpiperazin-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-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2,3-difluorophenyl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is O=C(c1cccc(F)c1F)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1.
What is the InChIKey of (2,3-difluorophenyl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is NFARHNVDXLJKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c27-22-5-3-4-21(25(22)28)26(33)32-14-15-34-23-8-7-19(16-20(23)18-32)17-30-10-12-31(13-11-30)24-6-1-2-9-29-24/h1-9,16H,10-15,17-18H2.
What are the key properties of (2,3-difluorophenyl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2,3-difluorophenyl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 464.52 g/mol, XLogP of 3.72, 4 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-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 29149708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).