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

C21H22F2N6O3 — CID 142475983

IUPAC4-[1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESN#Cc1cncc2c1OCCN(C(=O)C1CCN(c3nccc(OCC(F)F)n3)CC1)C2
InChIInChI=1S/C21H22F2N6O3/c22-17(23)13-32-18-1-4-26-21(27-18)28-5-2-14(3-6-28)20(30)29-7-8-31-19-15(9-24)10-25-11-16(19)12-29/h1,4,10-11,14,17H,2-3,5-8,12-13H2
InChIKeyGUYFWRFIFRDSSO-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.02
Rot. Bonds5

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

4-[1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 142475983) has the molecular formula C21H22F2N6O3 and a molecular weight of 444.44 g/mol. Its IUPAC name is 4-[1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-[1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID142475983
Molecular FormulaC21H22F2N6O3
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC Name4-[1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESN#Cc1cncc2c1OCCN(C(=O)C1CCN(c3nccc(OCC(F)F)n3)CC1)C2
InChIInChI=1S/C21H22F2N6O3/c22-17(23)13-32-18-1-4-26-21(27-18)28-5-2-14(3-6-28)20(30)29-7-8-31-19-15(9-24)10-25-11-16(19)12-29/h1,4,10-11,14,17H,2-3,5-8,12-13H2
InChIKeyGUYFWRFIFRDSSO-UHFFFAOYSA-N
XLogP2.02
TPSA104.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-[1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 142475983) is 4-[1-[4-(2,2-difluoroethoxy)pyrimidin-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-[1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-[1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is N#Cc1cncc2c1OCCN(C(=O)C1CCN(c3nccc(OCC(F)F)n3)CC1)C2.
What is the InChIKey of 4-[1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is GUYFWRFIFRDSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O3/c22-17(23)13-32-18-1-4-26-21(27-18)28-5-2-14(3-6-28)20(30)29-7-8-31-19-15(9-24)10-25-11-16(19)12-29/h1,4,10-11,14,17H,2-3,5-8,12-13H2.
What are the key properties of 4-[1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-[1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 444.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2,2-difluoroethoxy)pyrimidin-2-yl]piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 142475983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).