N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide

C22H25FN6O — CID 20912439

IUPACN-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIInChI=1S/C22H25FN6O/c23-16-5-7-17(8-6-16)26-22(30)15-9-12-28(13-10-15)20-19-21(25-14-24-20)29-11-3-1-2-4-18(29)27-19/h5-8,14-15H,1-4,9-13H2,(H,26,30)
InChIKeyWKDAMBQGVKCKAL-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.55
Rot. Bonds3

About N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide

N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide (PubChem CID 20912439) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
PubChem CID20912439
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC NameN-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIInChI=1S/C22H25FN6O/c23-16-5-7-17(8-6-16)26-22(30)15-9-12-28(13-10-15)20-19-21(25-14-24-20)29-11-3-1-2-4-18(29)27-19/h5-8,14-15H,1-4,9-13H2,(H,26,30)
InChIKeyWKDAMBQGVKCKAL-UHFFFAOYSA-N
XLogP3.55
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide with MolForge

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Related Compounds

N-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912547
ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 20912523
piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
CID 24792081
N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912300
N-(4-fluorophenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912588
N-(4-piperidin-1-ylsulfonylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912314
3,4-dihydro-2H-quinolin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
CID 20912573
N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912538
morpholin-4-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
CID 20912582
N-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912470
N-(3-chloro-4-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912368
N-(3-acetylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912306

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide (CID 20912439) is N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide is O=C(Nc1ccc(F)cc1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The InChIKey is WKDAMBQGVKCKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c23-16-5-7-17(8-6-16)26-22(30)15-9-12-28(13-10-15)20-19-21(25-14-24-20)29-11-3-1-2-4-18(29)27-19/h5-8,14-15H,1-4,9-13H2,(H,26,30).
What are the key properties of N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20912439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).