4-(4-fluoro-1-imidazo[1,2-a]pyrimidin-5-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

C21H20FN7O2 — CID 142476031

IUPAC4-(4-fluoro-1-imidazo[1,2-a]pyrimidin-5-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESN#Cc1cncc2c1OCCN(C(=O)C1(F)CCN(c3ccnc4nccn34)CC1)C2
InChIInChI=1S/C21H20FN7O2/c22-21(2-6-27(7-3-21)17-1-4-25-20-26-5-8-29(17)20)19(30)28-9-10-31-18-15(11-23)12-24-13-16(18)14-28/h1,4-5,8,12-13H,2-3,6-7,9-10,14H2
InChIKeyCRJPDQAOOHJTNL-UHFFFAOYSA-N
MW421.44 g/mol
LogP1.73
Rot. Bonds2

About 4-(4-fluoro-1-imidazo[1,2-a]pyrimidin-5-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

4-(4-fluoro-1-imidazo[1,2-a]pyrimidin-5-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 142476031) has the molecular formula C21H20FN7O2 and a molecular weight of 421.44 g/mol. Its IUPAC name is 4-(4-fluoro-1-imidazo[1,2-a]pyrimidin-5-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoro-1-imidazo[1,2-a]pyrimidin-5-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID142476031
Molecular FormulaC21H20FN7O2
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name4-(4-fluoro-1-imidazo[1,2-a]pyrimidin-5-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESN#Cc1cncc2c1OCCN(C(=O)C1(F)CCN(c3ccnc4nccn34)CC1)C2
InChIInChI=1S/C21H20FN7O2/c22-21(2-6-27(7-3-21)17-1-4-25-20-26-5-8-29(17)20)19(30)28-9-10-31-18-15(11-23)12-24-13-16(18)14-28/h1,4-5,8,12-13H,2-3,6-7,9-10,14H2
InChIKeyCRJPDQAOOHJTNL-UHFFFAOYSA-N
XLogP1.73
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(4-fluoro-1-imidazo[1,2-a]pyrimidin-5-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-1-imidazo[1,2-a]pyrimidin-5-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-(4-fluoro-1-imidazo[1,2-a]pyrimidin-5-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 142476031) is 4-(4-fluoro-1-imidazo[1,2-a]pyrimidin-5-ylpiperidine-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-imidazo[1,2-a]pyrimidin-5-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-(4-fluoro-1-imidazo[1,2-a]pyrimidin-5-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is N#Cc1cncc2c1OCCN(C(=O)C1(F)CCN(c3ccnc4nccn34)CC1)C2.
What is the InChIKey of 4-(4-fluoro-1-imidazo[1,2-a]pyrimidin-5-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is CRJPDQAOOHJTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2/c22-21(2-6-27(7-3-21)17-1-4-25-20-26-5-8-29(17)20)19(30)28-9-10-31-18-15(11-23)12-24-13-16(18)14-28/h1,4-5,8,12-13H,2-3,6-7,9-10,14H2.
What are the key properties of 4-(4-fluoro-1-imidazo[1,2-a]pyrimidin-5-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-(4-fluoro-1-imidazo[1,2-a]pyrimidin-5-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 421.44 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-1-imidazo[1,2-a]pyrimidin-5-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 142476031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).