(E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one

C20H18F5NO — CID 153346038

IUPAC(E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one
SMILESCC1(F)C(CC(=O)C/C=C/C2=Nc3cc(F)c(F)cc3C=CC2)CC1(F)F
InChIInChI=1S/C20H18F5NO/c1-19(23)13(11-20(19,24)25)9-15(27)7-3-6-14-5-2-4-12-8-16(21)17(22)10-18(12)26-14/h2-4,6,8,10,13H,5,7,9,11H2,1H3/b6-3+
InChIKeyKZMJCVYPSKOZCY-ZZXKWVIFSA-N
MW383.36 g/mol
LogP5.74
Rot. Bonds5

About (E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one

(E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one (PubChem CID 153346038) has the molecular formula C20H18F5NO and a molecular weight of 383.36 g/mol. Its IUPAC name is (E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one.

Molecular Properties

Compound Name(E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one
PubChem CID153346038
Molecular FormulaC20H18F5NO
Molecular Weight383.36 g/mol
Exact Mass383.13
IUPAC Name(E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one
SMILESCC1(F)C(CC(=O)C/C=C/C2=Nc3cc(F)c(F)cc3C=CC2)CC1(F)F
InChIInChI=1S/C20H18F5NO/c1-19(23)13(11-20(19,24)25)9-15(27)7-3-6-14-5-2-4-12-8-16(21)17(22)10-18(12)26-14/h2-4,6,8,10,13H,5,7,9,11H2,1H3/b6-3+
InChIKeyKZMJCVYPSKOZCY-ZZXKWVIFSA-N
XLogP5.74
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.36
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one?
The IUPAC name of (E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one (CID 153346038) is (E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one.
What is the SMILES notation for (E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one?
The canonical SMILES for (E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one is CC1(F)C(CC(=O)C/C=C/C2=Nc3cc(F)c(F)cc3C=CC2)CC1(F)F.
What is the InChIKey of (E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one?
The InChIKey is KZMJCVYPSKOZCY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H18F5NO/c1-19(23)13(11-20(19,24)25)9-15(27)7-3-6-14-5-2-4-12-8-16(21)17(22)10-18(12)26-14/h2-4,6,8,10,13H,5,7,9,11H2,1H3/b6-3+.
What are the key properties of (E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one?
(E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one has a molecular weight of 383.36 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(7,8-difluoro-3H-1-benzazepin-2-yl)-1-(2,3,3-trifluoro-2-methylcyclobutyl)pent-4-en-2-one is sourced from PubChem (CID 153346038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).