(4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride

C18H25ClF2N2O4 — CID 120955045

IUPAC(4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride
SMILESCOc1cc2c(c(OC)c1OC)CCN(C(=O)C1CC(F)(F)CN1)CC2.Cl
InChIInChI=1S/C18H24F2N2O4.ClH/c1-24-14-8-11-4-6-22(17(23)13-9-18(19,20)10-21-13)7-5-12(11)15(25-2)16(14)26-3;/h8,13,21H,4-7,9-10H2,1-3H3;1H
InChIKeyQCZLOAIIXQJGDL-UHFFFAOYSA-N
MW406.86 g/mol
LogP2.06
Rot. Bonds4

About (4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride

(4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride (PubChem CID 120955045) has the molecular formula C18H25ClF2N2O4 and a molecular weight of 406.86 g/mol. Its IUPAC name is (4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride
PubChem CID120955045
Molecular FormulaC18H25ClF2N2O4
Molecular Weight406.86 g/mol
Exact Mass406.15
IUPAC Name(4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride
SMILESCOc1cc2c(c(OC)c1OC)CCN(C(=O)C1CC(F)(F)CN1)CC2.Cl
InChIInChI=1S/C18H24F2N2O4.ClH/c1-24-14-8-11-4-6-22(17(23)13-9-18(19,20)10-21-13)7-5-12(11)15(25-2)16(14)26-3;/h8,13,21H,4-7,9-10H2,1-3H3;1H
InChIKeyQCZLOAIIXQJGDL-UHFFFAOYSA-N
XLogP2.06
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride?
The IUPAC name of (4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride (CID 120955045) is (4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride.
What is the SMILES notation for (4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride?
The canonical SMILES for (4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride is COc1cc2c(c(OC)c1OC)CCN(C(=O)C1CC(F)(F)CN1)CC2.Cl.
What is the InChIKey of (4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride?
The InChIKey is QCZLOAIIXQJGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O4.ClH/c1-24-14-8-11-4-6-22(17(23)13-9-18(19,20)10-21-13)7-5-12(11)15(25-2)16(14)26-3;/h8,13,21H,4-7,9-10H2,1-3H3;1H.
What are the key properties of (4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride?
(4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride has a molecular weight of 406.86 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride is sourced from PubChem (CID 120955045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).