(5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one

C19H19FN2O2S — CID 97471809

IUPAC(5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC[C@@H]1CN(C(=O)c2cccc(F)c2)C[C@]12CCN(c1ccsc1)C2=O
InChIInChI=1S/C19H19FN2O2S/c1-13-10-21(17(23)14-3-2-4-15(20)9-14)12-19(13)6-7-22(18(19)24)16-5-8-25-11-16/h2-5,8-9,11,13H,6-7,10,12H2,1H3/t13-,19-/m1/s1
InChIKeyFQJHFZJHRXXNDN-BFUOFWGJSA-N
MW358.44 g/mol
LogP3.40
Rot. Bonds2

About (5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97471809) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is (5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID97471809
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Name(5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC[C@@H]1CN(C(=O)c2cccc(F)c2)C[C@]12CCN(c1ccsc1)C2=O
InChIInChI=1S/C19H19FN2O2S/c1-13-10-21(17(23)14-3-2-4-15(20)9-14)12-19(13)6-7-22(18(19)24)16-5-8-25-11-16/h2-5,8-9,11,13H,6-7,10,12H2,1H3/t13-,19-/m1/s1
InChIKeyFQJHFZJHRXXNDN-BFUOFWGJSA-N
XLogP3.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-2-thiophenecarboxamide
CID 4204024
N-[2-(pyrrolidine-1-carbonyl)thiophen-3-yl]benzamide
CID 3557976
N-tert-butyl-1-[[4-[(4-fluorobenzoyl)amino]thiophen-2-yl]methyl]piperidine-4-carboxamide
CID 129626156
2-(3-Fluorophenyl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 118739246
3-methyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 45852523
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376783
(3aR,6aR)-5-[(3-fluorophenyl)methyl]-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401851
N-(cyclopropylmethyl)-4-(4-fluorobenzoyl)-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxamide
CID 97442326
[2-(4-Methyl-1,4-diazepane-1-carbonyl)-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]-phenylmethanone
CID 97524482
1-(2-Methylpropyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 118739701
N-[(3-fluorophenyl)methyl]-3-oxo-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 118739704
7-(2-Phenylacetyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-3-one
CID 118739708

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one (CID 97471809) is (5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one is C[C@@H]1CN(C(=O)c2cccc(F)c2)C[C@]12CCN(c1ccsc1)C2=O.
What is the InChIKey of (5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is FQJHFZJHRXXNDN-BFUOFWGJSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-13-10-21(17(23)14-3-2-4-15(20)9-14)12-19(13)6-7-22(18(19)24)16-5-8-25-11-16/h2-5,8-9,11,13H,6-7,10,12H2,1H3/t13-,19-/m1/s1.
What are the key properties of (5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 358.44 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97471809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).