(5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one

C19H26FN3O2 — CID 97392310

IUPAC(5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC[C@@H]1CN(C(=O)c2ccccc2F)C[C@]12CCN(CCN(C)C)C2=O
InChIInChI=1S/C19H26FN3O2/c1-14-12-23(17(24)15-6-4-5-7-16(15)20)13-19(14)8-9-22(18(19)25)11-10-21(2)3/h4-7,14H,8-13H2,1-3H3/t14-,19-/m1/s1
InChIKeyZKZNNASWQIQNRR-AUUYWEPGSA-N
MW347.43 g/mol
LogP1.70
Rot. Bonds4

About (5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97392310) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is (5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID97392310
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name(5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC[C@@H]1CN(C(=O)c2ccccc2F)C[C@]12CCN(CCN(C)C)C2=O
InChIInChI=1S/C19H26FN3O2/c1-14-12-23(17(24)15-6-4-5-7-16(15)20)13-19(14)8-9-22(18(19)25)11-10-21(2)3/h4-7,14H,8-13H2,1-3H3/t14-,19-/m1/s1
InChIKeyZKZNNASWQIQNRR-AUUYWEPGSA-N
XLogP1.70
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aS,7aS)-5-[2-(dimethylamino)ethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(2-fluorophenyl)methanone
CID 124808474
(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471715
(5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155831092
(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131687823
(5R)-3-[2-(dimethylamino)ethyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42465176
(5S,9S)-7-(3-methoxypyridine-4-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688267
(5S,9S)-7-(6-ethylpyridine-3-carbonyl)-2-(2-methoxyethyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131687891
(5S,9S)-7-(4-methoxy-2-methylbenzoyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688292
(5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688273
(5R,9R)-7-[2-(4-fluorophenyl)acetyl]-2,9-dimethyl-2,7-diazaspiro[4.4]nonan-1-one
CID 124819145
(5S,9S)-2,9-dimethyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155847909
(5S,9S)-7-benzyl-2-(2-methoxyethyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471686

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one (CID 97392310) is (5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one is C[C@@H]1CN(C(=O)c2ccccc2F)C[C@]12CCN(CCN(C)C)C2=O.
What is the InChIKey of (5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is ZKZNNASWQIQNRR-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H26FN3O2/c1-14-12-23(17(24)15-6-4-5-7-16(15)20)13-19(14)8-9-22(18(19)25)11-10-21(2)3/h4-7,14H,8-13H2,1-3H3/t14-,19-/m1/s1.
What are the key properties of (5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 347.43 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-2-[2-(dimethylamino)ethyl]-7-(2-fluorobenzoyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97392310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).