4-[2-(difluoromethyl)-3,3-difluoro-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

C15H15F4N3O2 — CID 135383171

IUPAC4-[2-(difluoromethyl)-3,3-difluoro-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC(F)(F)C(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C(F)F
InChIInChI=1S/C15H15F4N3O2/c1-14(12(16)17,15(2,18)19)13(23)22-3-4-24-11-9(5-20)6-21-7-10(11)8-22/h6-7,12H,3-4,8H2,1-2H3
InChIKeyBFYVUBNMBWAMFR-UHFFFAOYSA-N
MW345.30 g/mol
LogP2.60
Rot. Bonds3

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

4-[2-(difluoromethyl)-3,3-difluoro-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 135383171) has the molecular formula C15H15F4N3O2 and a molecular weight of 345.30 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-3,3-difluoro-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-3,3-difluoro-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID135383171
Molecular FormulaC15H15F4N3O2
Molecular Weight345.30 g/mol
Exact Mass345.11
IUPAC Name4-[2-(difluoromethyl)-3,3-difluoro-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC(F)(F)C(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C(F)F
InChIInChI=1S/C15H15F4N3O2/c1-14(12(16)17,15(2,18)19)13(23)22-3-4-24-11-9(5-20)6-21-7-10(11)8-22/h6-7,12H,3-4,8H2,1-2H3
InChIKeyBFYVUBNMBWAMFR-UHFFFAOYSA-N
XLogP2.60
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-3,3-difluoro-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-[2-(difluoromethyl)-3,3-difluoro-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 135383171) is 4-[2-(difluoromethyl)-3,3-difluoro-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 4-[2-(difluoromethyl)-3,3-difluoro-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-[2-(difluoromethyl)-3,3-difluoro-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is CC(F)(F)C(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C(F)F.
What is the InChIKey of 4-[2-(difluoromethyl)-3,3-difluoro-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is BFYVUBNMBWAMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4N3O2/c1-14(12(16)17,15(2,18)19)13(23)22-3-4-24-11-9(5-20)6-21-7-10(11)8-22/h6-7,12H,3-4,8H2,1-2H3.
What are the key properties of 4-[2-(difluoromethyl)-3,3-difluoro-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-[2-(difluoromethyl)-3,3-difluoro-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 345.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-3,3-difluoro-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 135383171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).