(6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione

C27H31FN2O6 — CID 508371

IUPAC(6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione
SMILESCCCCN1C(=O)N(c2ccc(F)cc2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1Oc1ccccc1
InChIInChI=1S/C27H31FN2O6/c1-4-5-15-29-20(16-21(31)30(26(29)32)18-13-11-17(28)12-14-18)22-23(33-19-9-7-6-8-10-19)24-25(34-22)36-27(2,3)35-24/h6-14,20,22-25H,4-5,15-16H2,1-3H3/t20-,22?,23-,24?,25?/m0/s1
InChIKeyODZNGUZYCYAYDI-XSSHQBQMSA-N
MW498.55 g/mol
LogP4.48
Rot. Bonds7

About (6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione

(6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione (PubChem CID 508371) has the molecular formula C27H31FN2O6 and a molecular weight of 498.55 g/mol. Its IUPAC name is (6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione
PubChem CID508371
Molecular FormulaC27H31FN2O6
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name(6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione
SMILESCCCCN1C(=O)N(c2ccc(F)cc2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1Oc1ccccc1
InChIInChI=1S/C27H31FN2O6/c1-4-5-15-29-20(16-21(31)30(26(29)32)18-13-11-17(28)12-14-18)22-23(33-19-9-7-6-8-10-19)24-25(34-22)36-27(2,3)35-24/h6-14,20,22-25H,4-5,15-16H2,1-3H3/t20-,22?,23-,24?,25?/m0/s1
InChIKeyODZNGUZYCYAYDI-XSSHQBQMSA-N
XLogP4.48
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

(6S)-1-butyl-3-(4-fluorophenyl)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508362
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
CID 508354
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[dodecyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
CID 508356
(6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508367
(6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508368
(6S)-3-(4-chlorophenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508369
(6S)-3-benzyl-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508370
(6S)-3-(3-acetylphenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-hexahydropyrimidine-2,4-dione
CID 508372
(6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-hexahydropyrimidine-2,4-dione
CID 508373
(6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]hexahydropyrimidine-2,4-dione
CID 6478715
(3s,4r)-4-((3Ar,5r,6s,6ar)-6-(benzyloxy)-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)-1-(4-fluorophenyl)-3-phenoxyazetidin-2-one
CID 129886095
(3s,4r)-1-(3-Fluorophenyl)-4-((3ar,5r,6s,6ar)-6-hydroxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)-3-phenoxyazetidin-2-one
CID 129886190

Frequently Asked Questions

What is the IUPAC name of (6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione?
The IUPAC name of (6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione (CID 508371) is (6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for (6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione?
The canonical SMILES for (6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione is CCCCN1C(=O)N(c2ccc(F)cc2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1Oc1ccccc1.
What is the InChIKey of (6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione?
The InChIKey is ODZNGUZYCYAYDI-XSSHQBQMSA-N. The full InChI is InChI=1S/C27H31FN2O6/c1-4-5-15-29-20(16-21(31)30(26(29)32)18-13-11-17(28)12-14-18)22-23(33-19-9-7-6-8-10-19)24-25(34-22)36-27(2,3)35-24/h6-14,20,22-25H,4-5,15-16H2,1-3H3/t20-,22?,23-,24?,25?/m0/s1.
What are the key properties of (6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione?
(6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione has a molecular weight of 498.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 508371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).