N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide

C22H22ClFN2O4 — CID 18267750

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)C1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H22ClFN2O4/c23-17-11-19-20(30-10-2-9-29-19)12-18(17)25-21(27)15-3-1-8-26(13-15)22(28)14-4-6-16(24)7-5-14/h4-7,11-12,15H,1-3,8-10,13H2,(H,25,27)
InChIKeyYRASXBHXLNSPKD-UHFFFAOYSA-N
MW432.88 g/mol
LogP4.13
Rot. Bonds3

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide (PubChem CID 18267750) has the molecular formula C22H22ClFN2O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
PubChem CID18267750
Molecular FormulaC22H22ClFN2O4
Molecular Weight432.88 g/mol
Exact Mass432.13
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)C1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H22ClFN2O4/c23-17-11-19-20(30-10-2-9-29-19)12-18(17)25-21(27)15-3-1-8-26(13-15)22(28)14-4-6-16(24)7-5-14/h4-7,11-12,15H,1-3,8-10,13H2,(H,25,27)
InChIKeyYRASXBHXLNSPKD-UHFFFAOYSA-N
XLogP4.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide with MolForge

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 46449131
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119617969
N-(2-chlorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272015
3-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 42925498
N-(2,4-difluorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272463
N-(5-chloro-2-methylphenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 46650461
1-(4-chlorobenzoyl)-N-(4-chloro-2-fluorophenyl)piperidine-3-carboxamide
CID 134062571
1-(4-fluorobenzoyl)-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 24534971
1-(4-fluorobenzoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpiperidine-3-carboxamide
CID 55462008
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119618843
1-(4-fluorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 47128312
1-(4-fluorobenzoyl)piperidine-3-carbohydrazide
CID 54793956

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide (CID 18267750) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide is O=C(Nc1cc2c(cc1Cl)OCCCO2)C1CCCN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The InChIKey is YRASXBHXLNSPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O4/c23-17-11-19-20(30-10-2-9-29-19)12-18(17)25-21(27)15-3-1-8-26(13-15)22(28)14-4-6-16(24)7-5-14/h4-7,11-12,15H,1-3,8-10,13H2,(H,25,27).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide has a molecular weight of 432.88 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 18267750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).