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

C20H21FN6O2 — CID 142475984

IUPAC4-[1-(5-fluoropyrimidin-2-yl)-3-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC1CN(c2ncc(F)cn2)CCC1C(=O)N1CCOc2c(C#N)cncc2C1
InChIInChI=1S/C20H21FN6O2/c1-13-11-27(20-24-9-16(21)10-25-20)3-2-17(13)19(28)26-4-5-29-18-14(6-22)7-23-8-15(18)12-26/h7-10,13,17H,2-5,11-12H2,1H3
InChIKeyCAKWNKUQFDQGDF-UHFFFAOYSA-N
MW396.43 g/mol
LogP1.77
Rot. Bonds2

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

4-[1-(5-fluoropyrimidin-2-yl)-3-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 142475984) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 4-[1-(5-fluoropyrimidin-2-yl)-3-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-[1-(5-fluoropyrimidin-2-yl)-3-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID142475984
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name4-[1-(5-fluoropyrimidin-2-yl)-3-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC1CN(c2ncc(F)cn2)CCC1C(=O)N1CCOc2c(C#N)cncc2C1
InChIInChI=1S/C20H21FN6O2/c1-13-11-27(20-24-9-16(21)10-25-20)3-2-17(13)19(28)26-4-5-29-18-14(6-22)7-23-8-15(18)12-26/h7-10,13,17H,2-5,11-12H2,1H3
InChIKeyCAKWNKUQFDQGDF-UHFFFAOYSA-N
XLogP1.77
TPSA95.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-[(3S,4S)-3-fluoro-1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 135383186
4-[(3R)-3-fluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 146494646
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
(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-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 146494661
4-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475890
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-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475899
4-[3,3-difluoro-1-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 146443135
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-(4-ethylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 146495645

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-fluoropyrimidin-2-yl)-3-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 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) is 4-[1-(5-fluoropyrimidin-2-yl)-3-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 4-[1-(5-fluoropyrimidin-2-yl)-3-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-[1-(5-fluoropyrimidin-2-yl)-3-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is CC1CN(c2ncc(F)cn2)CCC1C(=O)N1CCOc2c(C#N)cncc2C1.
What is the InChIKey of 4-[1-(5-fluoropyrimidin-2-yl)-3-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is CAKWNKUQFDQGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-13-11-27(20-24-9-16(21)10-25-20)3-2-17(13)19(28)26-4-5-29-18-14(6-22)7-23-8-15(18)12-26/h7-10,13,17H,2-5,11-12H2,1H3.
What are the key properties of 4-[1-(5-fluoropyrimidin-2-yl)-3-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-[1-(5-fluoropyrimidin-2-yl)-3-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 396.43 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-fluoropyrimidin-2-yl)-3-methylpiperidine-4-carbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 142475984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).