2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone

C21H31N3O2 — CID 134790749

IUPAC2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
SMILESNCC(=O)N1Cc2ccccc2CC2(CCN(CC3CCOCC3)C2)C1
InChIInChI=1S/C21H31N3O2/c22-12-20(25)24-14-19-4-2-1-3-18(19)11-21(16-24)7-8-23(15-21)13-17-5-9-26-10-6-17/h1-4,17H,5-16,22H2
InChIKeyFRXQFLDUYQWLGA-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.65
Rot. Bonds3

About 2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone

2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone (PubChem CID 134790749) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
PubChem CID134790749
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
SMILESNCC(=O)N1Cc2ccccc2CC2(CCN(CC3CCOCC3)C2)C1
InChIInChI=1S/C21H31N3O2/c22-12-20(25)24-14-19-4-2-1-3-18(19)11-21(16-24)7-8-23(15-21)13-17-5-9-26-10-6-17/h1-4,17H,5-16,22H2
InChIKeyFRXQFLDUYQWLGA-UHFFFAOYSA-N
XLogP1.65
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone?
The IUPAC name of 2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone (CID 134790749) is 2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone.
What is the SMILES notation for 2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone?
The canonical SMILES for 2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone is NCC(=O)N1Cc2ccccc2CC2(CCN(CC3CCOCC3)C2)C1.
What is the InChIKey of 2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone?
The InChIKey is FRXQFLDUYQWLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c22-12-20(25)24-14-19-4-2-1-3-18(19)11-21(16-24)7-8-23(15-21)13-17-5-9-26-10-6-17/h1-4,17H,5-16,22H2.
What are the key properties of 2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone?
2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone has a molecular weight of 357.50 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone is sourced from PubChem (CID 134790749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).