(3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione

C26H34ClF2N3O4 — CID 146493189

IUPAC(3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCOC1CC(F)C(N2CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@@H](C3COC3)C2=O)NC12CCCCCC2
InChIInChI=1S/C26H34ClF2N3O4/c1-35-21-11-20(29)24(30-26(21)8-4-2-3-5-9-26)32-13-22(33)31(23(25(32)34)17-14-36-15-17)12-16-6-7-18(27)19(28)10-16/h6-7,10,17,20-21,23-24,30H,2-5,8-9,11-15H2,1H3/t20?,21?,23-,24?/m0/s1
InChIKeyQSVXKZMRCWSTEB-VYDPGFJDSA-N
MW526.02 g/mol
LogP3.43
Rot. Bonds5

About (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione

(3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 146493189) has the molecular formula C26H34ClF2N3O4 and a molecular weight of 526.02 g/mol. Its IUPAC name is (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID146493189
Molecular FormulaC26H34ClF2N3O4
Molecular Weight526.02 g/mol
Exact Mass525.22
IUPAC Name(3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCOC1CC(F)C(N2CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@@H](C3COC3)C2=O)NC12CCCCCC2
InChIInChI=1S/C26H34ClF2N3O4/c1-35-21-11-20(29)24(30-26(21)8-4-2-3-5-9-26)32-13-22(33)31(23(25(32)34)17-14-36-15-17)12-16-6-7-18(27)19(28)10-16/h6-7,10,17,20-21,23-24,30H,2-5,8-9,11-15H2,1H3/t20?,21?,23-,24?/m0/s1
InChIKeyQSVXKZMRCWSTEB-VYDPGFJDSA-N
XLogP3.43
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.02
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (CID 146493189) is (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is COC1CC(F)C(N2CC(=O)N(Cc3ccc(Cl)c(F)c3)[C@@H](C3COC3)C2=O)NC12CCCCCC2.
What is the InChIKey of (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is QSVXKZMRCWSTEB-VYDPGFJDSA-N. The full InChI is InChI=1S/C26H34ClF2N3O4/c1-35-21-11-20(29)24(30-26(21)8-4-2-3-5-9-26)32-13-22(33)31(23(25(32)34)17-14-36-15-17)12-16-6-7-18(27)19(28)10-16/h6-7,10,17,20-21,23-24,30H,2-5,8-9,11-15H2,1H3/t20?,21?,23-,24?/m0/s1.
What are the key properties of (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
(3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 526.02 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 146493189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).