7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H18F3N3O2 — CID 95980194

IUPAC7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(N[C@@H]3CCN(CC(F)(F)F)C3=O)ccc2N1
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)9-22-7-6-13(15(22)24)20-11-4-5-12-10(8-11)2-1-3-14(23)21-12/h4-5,8,13,20H,1-3,6-7,9H2,(H,21,23)/t13-/m1/s1
InChIKeyRTXCQMNEADNYGJ-CYBMUJFWSA-N
MW341.33 g/mol
LogP2.54
Rot. Bonds3

About 7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 95980194) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID95980194
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(N[C@@H]3CCN(CC(F)(F)F)C3=O)ccc2N1
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)9-22-7-6-13(15(22)24)20-11-4-5-12-10(8-11)2-1-3-14(23)21-12/h4-5,8,13,20H,1-3,6-7,9H2,(H,21,23)/t13-/m1/s1
InChIKeyRTXCQMNEADNYGJ-CYBMUJFWSA-N
XLogP2.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 95980194) is 7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1CCCc2cc(N[C@@H]3CCN(CC(F)(F)F)C3=O)ccc2N1.
What is the InChIKey of 7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is RTXCQMNEADNYGJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c17-16(18,19)9-22-7-6-13(15(22)24)20-11-4-5-12-10(8-11)2-1-3-14(23)21-12/h4-5,8,13,20H,1-3,6-7,9H2,(H,21,23)/t13-/m1/s1.
What are the key properties of 7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 341.33 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 95980194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).