4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

C16H17F2N3O2 — CID 146494661

IUPAC4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESC[C@@](C(=O)N1CCOc2c(C#N)cncc2C1)(C(F)F)C1CC1
InChIInChI=1S/C16H17F2N3O2/c1-16(14(17)18,12-2-3-12)15(22)21-4-5-23-13-10(6-19)7-20-8-11(13)9-21/h7-8,12,14H,2-5,9H2,1H3/t16-/m0/s1
InChIKeyUCTUQYZTGGLSMQ-INIZCTEOSA-N
MW321.33 g/mol
LogP2.36
Rot. Bonds3

About 4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 146494661) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID146494661
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESC[C@@](C(=O)N1CCOc2c(C#N)cncc2C1)(C(F)F)C1CC1
InChIInChI=1S/C16H17F2N3O2/c1-16(14(17)18,12-2-3-12)15(22)21-4-5-23-13-10(6-19)7-20-8-11(13)9-21/h7-8,12,14H,2-5,9H2,1H3/t16-/m0/s1
InChIKeyUCTUQYZTGGLSMQ-INIZCTEOSA-N
XLogP2.36
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile with MolForge

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Related Compounds

methyl 2-(9-cyano-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-4-carbonyl)-3,3-difluoro-2-methylpropanoate
CID 135383228
buta-1,3-diene;4-[2-methyl-2-[3-(triazol-2-ylmethyl)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475873
4-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475899
(3R)-4-(2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 146443060
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-(4-ethylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 146495645
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-[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-(4-methoxy-1-pyrimidin-2-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 142475890
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-[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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 146494661) is 4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is C[C@@](C(=O)N1CCOc2c(C#N)cncc2C1)(C(F)F)C1CC1.
What is the InChIKey of 4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is UCTUQYZTGGLSMQ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-16(14(17)18,12-2-3-12)15(22)21-4-5-23-13-10(6-19)7-20-8-11(13)9-21/h7-8,12,14H,2-5,9H2,1H3/t16-/m0/s1.
What are the key properties of 4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 321.33 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-cyclopropyl-3,3-difluoro-2-methylpropanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 146494661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).