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

C20H22N6O3 — CID 142475890

IUPAC4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCOC1(C(=O)N2CCOc3c(C#N)cncc3C2)CCN(c2ncccn2)CC1
InChIInChI=1S/C20H22N6O3/c1-28-20(3-7-25(8-4-20)19-23-5-2-6-24-19)18(27)26-9-10-29-17-15(11-21)12-22-13-16(17)14-26/h2,5-6,12-13H,3-4,7-10,14H2,1H3
InChIKeyKTGNWRWVGGXIII-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.15
Rot. Bonds3

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

4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 142475890) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID142475890
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCOC1(C(=O)N2CCOc3c(C#N)cncc3C2)CCN(c2ncccn2)CC1
InChIInChI=1S/C20H22N6O3/c1-28-20(3-7-25(8-4-20)19-23-5-2-6-24-19)18(27)26-9-10-29-17-15(11-21)12-22-13-16(17)14-26/h2,5-6,12-13H,3-4,7-10,14H2,1H3
InChIKeyKTGNWRWVGGXIII-UHFFFAOYSA-N
XLogP1.15
TPSA104.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(4-methoxy-1-pyrimidin-2-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

Related Compounds

(3R)-4-[1-(5-fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carbonyl]-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475888
4-[1-(5-chloropyrimidin-2-yl)-3,3-difluoro-4-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 146443073
4-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475899
4-(4-fluoro-1-quinazolin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475879
4-(4-ethylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 146495645
4-(4-fluoro-1-isoquinolin-3-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142476079
4-[4-fluoro-1-(1-methylpyrazolo[4,3-c]pyridin-6-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142476006
4-[1-(5-fluoropyrimidin-2-yl)-3-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475984
methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate
CID 135383228
4-[3,3-difluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 135382221
3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-(4-methoxypiperidin-4-yl)methanone
CID 142475902
4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 146494661

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 142475890) is 4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is COC1(C(=O)N2CCOc3c(C#N)cncc3C2)CCN(c2ncccn2)CC1.
What is the InChIKey of 4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is KTGNWRWVGGXIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-28-20(3-7-25(8-4-20)19-23-5-2-6-24-19)18(27)26-9-10-29-17-15(11-21)12-22-13-16(17)14-26/h2,5-6,12-13H,3-4,7-10,14H2,1H3.
What are the key properties of 4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 394.44 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 142475890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).