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

C25H31FN6O — CID 20912588

IUPACN-(4-fluorophenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
SMILESCCCN(C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H31FN6O/c1-2-13-31(20-9-7-19(26)8-10-20)25(33)18-11-15-30(16-12-18)23-22-24(28-17-27-23)32-14-5-3-4-6-21(32)29-22/h7-10,17-18H,2-6,11-16H2,1H3
InChIKeyAAYIUECJIWBESX-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.35
Rot. Bonds5

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

N-(4-fluorophenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide (PubChem CID 20912588) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
PubChem CID20912588
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC NameN-(4-fluorophenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
SMILESCCCN(C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H31FN6O/c1-2-13-31(20-9-7-19(26)8-10-20)25(33)18-11-15-30(16-12-18)23-22-24(28-17-27-23)32-14-5-3-4-6-21(32)29-22/h7-10,17-18H,2-6,11-16H2,1H3
InChIKeyAAYIUECJIWBESX-UHFFFAOYSA-N
XLogP4.35
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide (CID 20912588) is N-(4-fluorophenyl)-N-propyl-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)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide is CCCN(C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The InChIKey is AAYIUECJIWBESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-2-13-31(20-9-7-19(26)8-10-20)25(33)18-11-15-30(16-12-18)23-22-24(28-17-27-23)32-14-5-3-4-6-21(32)29-22/h7-10,17-18H,2-6,11-16H2,1H3.
What are the key properties of N-(4-fluorophenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
N-(4-fluorophenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20912588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).