[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium

C18H23F2N4O3+ — CID 8687959

IUPAC[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(F)cc1F
InChIInChI=1S/C18H22F2N4O3/c1-11(13-6-5-12(19)9-14(13)20)21-10-15(25)23-24-16(26)18(22-17(24)27)7-3-2-4-8-18/h5-6,9,11,21H,2-4,7-8,10H2,1H3,(H,22,27)(H,23,25)/p+1/t11-/m0/s1
InChIKeyADNYBXXNFOOUNI-NSHDSACASA-O
MW381.40 g/mol
LogP0.88
Rot. Bonds5

About [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium

[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium (PubChem CID 8687959) has the molecular formula C18H23F2N4O3+ and a molecular weight of 381.40 g/mol. Its IUPAC name is [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium
PubChem CID8687959
Molecular FormulaC18H23F2N4O3+
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(F)cc1F
InChIInChI=1S/C18H22F2N4O3/c1-11(13-6-5-12(19)9-14(13)20)21-10-15(25)23-24-16(26)18(22-17(24)27)7-3-2-4-8-18/h5-6,9,11,21H,2-4,7-8,10H2,1H3,(H,22,27)(H,23,25)/p+1/t11-/m0/s1
InChIKeyADNYBXXNFOOUNI-NSHDSACASA-O
XLogP0.88
TPSA95.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium (CID 8687959) is [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium is C[C@H]([NH2+]CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(F)cc1F.
What is the InChIKey of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium?
The InChIKey is ADNYBXXNFOOUNI-NSHDSACASA-O. The full InChI is InChI=1S/C18H22F2N4O3/c1-11(13-6-5-12(19)9-14(13)20)21-10-15(25)23-24-16(26)18(22-17(24)27)7-3-2-4-8-18/h5-6,9,11,21H,2-4,7-8,10H2,1H3,(H,22,27)(H,23,25)/p+1/t11-/m0/s1.
What are the key properties of [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium?
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium has a molecular weight of 381.40 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8687959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).