(3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride

C13H17ClN2O — CID 140844145

IUPAC(3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)CC2(CC2)c2ccccc21.Cl
InChIInChI=1S/C13H16N2O.ClH/c1-15-11-5-3-2-4-9(11)13(6-7-13)8-10(14)12(15)16;/h2-5,10H,6-8,14H2,1H3;1H/t10-;/m0./s1
InChIKeyWBBVGXMAGKVUMK-PPHPATTJSA-N
MW252.75 g/mol
LogP1.83
Rot. Bonds

About (3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride

(3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride (PubChem CID 140844145) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is (3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride
PubChem CID140844145
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name(3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)CC2(CC2)c2ccccc21.Cl
InChIInChI=1S/C13H16N2O.ClH/c1-15-11-5-3-2-4-9(11)13(6-7-13)8-10(14)12(15)16;/h2-5,10H,6-8,14H2,1H3;1H/t10-;/m0./s1
InChIKeyWBBVGXMAGKVUMK-PPHPATTJSA-N
XLogP1.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride?
The IUPAC name of (3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride (CID 140844145) is (3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride.
What is the SMILES notation for (3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride?
The canonical SMILES for (3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride is CN1C(=O)[C@@H](N)CC2(CC2)c2ccccc21.Cl.
What is the InChIKey of (3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride?
The InChIKey is WBBVGXMAGKVUMK-PPHPATTJSA-N. The full InChI is InChI=1S/C13H16N2O.ClH/c1-15-11-5-3-2-4-9(11)13(6-7-13)8-10(14)12(15)16;/h2-5,10H,6-8,14H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride?
(3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride has a molecular weight of 252.75 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride is sourced from PubChem (CID 140844145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).