(3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine

C24H28F3N3O — CID 71150488

IUPAC(3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine
SMILESCCN(CC)[C@@H]1CCN(C2=NCCOc3ccc(-c4ccc(C(F)(F)F)cc4)cc32)C1
InChIInChI=1S/C24H28F3N3O/c1-3-29(4-2)20-11-13-30(16-20)23-21-15-18(7-10-22(21)31-14-12-28-23)17-5-8-19(9-6-17)24(25,26)27/h5-10,15,20H,3-4,11-14,16H2,1-2H3/t20-/m1/s1
InChIKeyYSCVVJKXUIWXHX-HXUWFJFHSA-N
MW431.50 g/mol
LogP4.93
Rot. Bonds4

About (3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine

(3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine (PubChem CID 71150488) has the molecular formula C24H28F3N3O and a molecular weight of 431.50 g/mol. Its IUPAC name is (3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine
PubChem CID71150488
Molecular FormulaC24H28F3N3O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name(3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine
SMILESCCN(CC)[C@@H]1CCN(C2=NCCOc3ccc(-c4ccc(C(F)(F)F)cc4)cc32)C1
InChIInChI=1S/C24H28F3N3O/c1-3-29(4-2)20-11-13-30(16-20)23-21-15-18(7-10-22(21)31-14-12-28-23)17-5-8-19(9-6-17)24(25,26)27/h5-10,15,20H,3-4,11-14,16H2,1-2H3/t20-/m1/s1
InChIKeyYSCVVJKXUIWXHX-HXUWFJFHSA-N
XLogP4.93
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine?
The IUPAC name of (3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine (CID 71150488) is (3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine is CCN(CC)[C@@H]1CCN(C2=NCCOc3ccc(-c4ccc(C(F)(F)F)cc4)cc32)C1.
What is the InChIKey of (3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine?
The InChIKey is YSCVVJKXUIWXHX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28F3N3O/c1-3-29(4-2)20-11-13-30(16-20)23-21-15-18(7-10-22(21)31-14-12-28-23)17-5-8-19(9-6-17)24(25,26)27/h5-10,15,20H,3-4,11-14,16H2,1-2H3/t20-/m1/s1.
What are the key properties of (3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine?
(3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine has a molecular weight of 431.50 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine is sourced from PubChem (CID 71150488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).