4-[4-fluoro-1-(9-methylpurin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

C21H21FN8O2 — CID 146495660

IUPAC4-[4-fluoro-1-(9-methylpurin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCn1cnc2cnc(N3CCC(F)(C(=O)N4CCOc5c(C#N)cncc5C4)CC3)nc21
InChIInChI=1S/C21H21FN8O2/c1-28-13-26-16-11-25-20(27-18(16)28)29-4-2-21(22,3-5-29)19(31)30-6-7-32-17-14(8-23)9-24-10-15(17)12-30/h9-11,13H,2-7,12H2,1H3
InChIKeyCRUQKKMEZZDKAC-UHFFFAOYSA-N
MW436.45 g/mol
LogP1.36
Rot. Bonds2

About 4-[4-fluoro-1-(9-methylpurin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

4-[4-fluoro-1-(9-methylpurin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 146495660) has the molecular formula C21H21FN8O2 and a molecular weight of 436.45 g/mol. Its IUPAC name is 4-[4-fluoro-1-(9-methylpurin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-[4-fluoro-1-(9-methylpurin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID146495660
Molecular FormulaC21H21FN8O2
Molecular Weight436.45 g/mol
Exact Mass436.18
IUPAC Name4-[4-fluoro-1-(9-methylpurin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCn1cnc2cnc(N3CCC(F)(C(=O)N4CCOc5c(C#N)cncc5C4)CC3)nc21
InChIInChI=1S/C21H21FN8O2/c1-28-13-26-16-11-25-20(27-18(16)28)29-4-2-21(22,3-5-29)19(31)30-6-7-32-17-14(8-23)9-24-10-15(17)12-30/h9-11,13H,2-7,12H2,1H3
InChIKeyCRUQKKMEZZDKAC-UHFFFAOYSA-N
XLogP1.36
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-1-(9-methylpurin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-[4-fluoro-1-(9-methylpurin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 146495660) is 4-[4-fluoro-1-(9-methylpurin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 4-[4-fluoro-1-(9-methylpurin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-[4-fluoro-1-(9-methylpurin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is Cn1cnc2cnc(N3CCC(F)(C(=O)N4CCOc5c(C#N)cncc5C4)CC3)nc21.
What is the InChIKey of 4-[4-fluoro-1-(9-methylpurin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is CRUQKKMEZZDKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O2/c1-28-13-26-16-11-25-20(27-18(16)28)29-4-2-21(22,3-5-29)19(31)30-6-7-32-17-14(8-23)9-24-10-15(17)12-30/h9-11,13H,2-7,12H2,1H3.
What are the key properties of 4-[4-fluoro-1-(9-methylpurin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-[4-fluoro-1-(9-methylpurin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 436.45 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-1-(9-methylpurin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 146495660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).