7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one

C24H28FN3O2 — CID 18327976

IUPAC7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCC1=COc2ccc(F)cc2C(=O)N1CCCCN1CCC(c2ccccn2)CC1
InChIInChI=1S/C24H28FN3O2/c1-18-17-30-23-8-7-20(25)16-21(23)24(29)28(18)13-5-4-12-27-14-9-19(10-15-27)22-6-2-3-11-26-22/h2-3,6-8,11,16-17,19H,4-5,9-10,12-15H2,1H3
InChIKeyJERFDRBOFHOXQA-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.58
Rot. Bonds6

About 7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one

7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one (PubChem CID 18327976) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one
PubChem CID18327976
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCC1=COc2ccc(F)cc2C(=O)N1CCCCN1CCC(c2ccccn2)CC1
InChIInChI=1S/C24H28FN3O2/c1-18-17-30-23-8-7-20(25)16-21(23)24(29)28(18)13-5-4-12-27-14-9-19(10-15-27)22-6-2-3-11-26-22/h2-3,6-8,11,16-17,19H,4-5,9-10,12-15H2,1H3
InChIKeyJERFDRBOFHOXQA-UHFFFAOYSA-N
XLogP4.58
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

Piclozotan
CID 9801640
Minopafant
CID 130990
2-((2-ethylphenyl)methoxy)-N-(pyridin-3-yl)benzamide
CID 118911741
6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 59743926
2-(benzyloxy)-5-(2-fluoropyridin-4-yl)-N-(pyridin-3-yl)benzamide
CID 68107965
3-Chloro-4-[4-(4-pyridin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 15490956
US9546152, example 62
CID 74221626
US9546152, example 19
CID 74222402
2-methoxy-N-pyridin-4-ylbenzamide
CID 814758
2-Fluoro-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]benzamide
CID 155548898
6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 168276974
[3-(2-Tert-butyl-4-fluorophenoxy)azetidin-1-yl]-pyridin-2-ylmethanone
CID 59577179

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one (CID 18327976) is 7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one is CC1=COc2ccc(F)cc2C(=O)N1CCCCN1CCC(c2ccccn2)CC1.
What is the InChIKey of 7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The InChIKey is JERFDRBOFHOXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-18-17-30-23-8-7-20(25)16-21(23)24(29)28(18)13-5-4-12-27-14-9-19(10-15-27)22-6-2-3-11-26-22/h2-3,6-8,11,16-17,19H,4-5,9-10,12-15H2,1H3.
What are the key properties of 7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one?
7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one has a molecular weight of 409.51 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-4-[4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 18327976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).