10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one

C14H15F3N2O2 — CID 115502343

IUPAC10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
SMILESCCN1c2ccc(C(F)(F)F)cc2NC(=O)C2COCC21
InChIInChI=1S/C14H15F3N2O2/c1-2-19-11-4-3-8(14(15,16)17)5-10(11)18-13(20)9-6-21-7-12(9)19/h3-5,9,12H,2,6-7H2,1H3,(H,18,20)
InChIKeySPKKVNQAGOZNAT-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.50
Rot. Bonds1

About 10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one

10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one (PubChem CID 115502343) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
PubChem CID115502343
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
SMILESCCN1c2ccc(C(F)(F)F)cc2NC(=O)C2COCC21
InChIInChI=1S/C14H15F3N2O2/c1-2-19-11-4-3-8(14(15,16)17)5-10(11)18-13(20)9-6-21-7-12(9)19/h3-5,9,12H,2,6-7H2,1H3,(H,18,20)
InChIKeySPKKVNQAGOZNAT-UHFFFAOYSA-N
XLogP2.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one with MolForge

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Related Compounds

10-ethyl-6,8-difluoro-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
CID 115510106
7,10-dimethyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
CID 79295420
7-chloro-10-methyl-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
CID 79295779
3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 115095615
4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 79679365
2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 115502303
(3aR,9bR)-8-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinolin-4-one
CID 122387866
2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 118325292
4-methyl-7-(trifluoromethyl)spiro[1H-quinoxaline-3,1'-cyclobutane]-2-one
CID 115097432
7-chloro-4-ethyl-3-methyl-1,3-dihydroquinoxalin-2-one
CID 115095619
1-ethyl-7-(trifluoromethyl)-3,4-dihydroquinoxalin-2-one
CID 84631097
(3S)-3-fluoro-6-(trifluoromethyl)-1,3-dihydroindol-2-one
CID 124938881

Frequently Asked Questions

What is the IUPAC name of 10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
The IUPAC name of 10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one (CID 115502343) is 10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one.
What is the SMILES notation for 10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
The canonical SMILES for 10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one is CCN1c2ccc(C(F)(F)F)cc2NC(=O)C2COCC21.
What is the InChIKey of 10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
The InChIKey is SPKKVNQAGOZNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-2-19-11-4-3-8(14(15,16)17)5-10(11)18-13(20)9-6-21-7-12(9)19/h3-5,9,12H,2,6-7H2,1H3,(H,18,20).
What are the key properties of 10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one?
10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one has a molecular weight of 300.28 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 115502343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).