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

C20H19ClF2N6O2 — CID 146443073

IUPAC4-[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
SMILESCC1(C(=O)N2CCOc3c(C#N)cncc3C2)CCN(c2ncc(Cl)cn2)CC1(F)F
InChIInChI=1S/C20H19ClF2N6O2/c1-19(2-3-29(12-20(19,22)23)18-26-9-15(21)10-27-18)17(30)28-4-5-31-16-13(6-24)7-25-8-14(16)11-28/h7-10H,2-5,11-12H2,1H3
InChIKeyBGOKTCNLXJSCEG-UHFFFAOYSA-N
MW448.86 g/mol
LogP2.67
Rot. Bonds2

About 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

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 (PubChem CID 146443073) has the molecular formula C20H19ClF2N6O2 and a molecular weight of 448.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID146443073
Molecular FormulaC20H19ClF2N6O2
Molecular Weight448.86 g/mol
Exact Mass448.12
IUPAC Name4-[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
SMILESCC1(C(=O)N2CCOc3c(C#N)cncc3C2)CCN(c2ncc(Cl)cn2)CC1(F)F
InChIInChI=1S/C20H19ClF2N6O2/c1-19(2-3-29(12-20(19,22)23)18-26-9-15(21)10-27-18)17(30)28-4-5-31-16-13(6-24)7-25-8-14(16)11-28/h7-10H,2-5,11-12H2,1H3
InChIKeyBGOKTCNLXJSCEG-UHFFFAOYSA-N
XLogP2.67
TPSA95.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475899
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-[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-(4-fluoro-1-quinazolin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475879
[3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidin-4-yl]-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methanone
CID 142475951
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
4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 146494661
(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
methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate
CID 135383228

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C(=O)N2CCOc3c(C#N)cncc3C2)CCN(c2ncc(Cl)cn2)CC1(F)F.
What is the InChIKey of 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?
The InChIKey is BGOKTCNLXJSCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N6O2/c1-19(2-3-29(12-20(19,22)23)18-26-9-15(21)10-27-18)17(30)28-4-5-31-16-13(6-24)7-25-8-14(16)11-28/h7-10H,2-5,11-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 448.86 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146443073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).