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

C22H23FN2O4 — CID 46449131

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)C1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H23FN2O4/c23-17-6-4-15(5-7-17)22(27)25-10-1-3-16(14-25)21(26)24-18-8-9-19-20(13-18)29-12-2-11-28-19/h4-9,13,16H,1-3,10-12,14H2,(H,24,26)
InChIKeyQZHZFQOBDFCXRZ-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.48
Rot. Bonds3

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide (PubChem CID 46449131) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
PubChem CID46449131
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)C1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H23FN2O4/c23-17-6-4-15(5-7-17)22(27)25-10-1-3-16(14-25)21(26)24-18-8-9-19-20(13-18)29-12-2-11-28-19/h4-9,13,16H,1-3,10-12,14H2,(H,24,26)
InChIKeyQZHZFQOBDFCXRZ-UHFFFAOYSA-N
XLogP3.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18267750
1-(4-fluorobenzoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpiperidine-3-carboxamide
CID 55462008
N-(2H-benzotriazol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 166220457
ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate
CID 30806096
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 24535126
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119617969
N-(3-cyanophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51271965
N-(2,4-difluorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272463
(3S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 25394612
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92642225
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18143619
(3S)-N-(4-ethoxyphenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51562316

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide (CID 46449131) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide is O=C(Nc1ccc2c(c1)OCCCO2)C1CCCN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The InChIKey is QZHZFQOBDFCXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c23-17-6-4-15(5-7-17)22(27)25-10-1-3-16(14-25)21(26)24-18-8-9-19-20(13-18)29-12-2-11-28-19/h4-9,13,16H,1-3,10-12,14H2,(H,24,26).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 46449131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).