(5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one

C30H38F3N3O6S — CID 146117292

IUPAC(5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
SMILESCCCO[C@@H]1C[C@H]2C(=O)NC3(CCOc4ccc(C(F)(F)F)cc4S(=O)(=O)N2C1)CCN(Cc1ccccc1OC)CC3
InChIInChI=1S/C30H38F3N3O6S/c1-3-15-41-23-18-24-28(37)34-29(10-13-35(14-11-29)19-21-6-4-5-7-25(21)40-2)12-16-42-26-9-8-22(30(31,32)33)17-27(26)43(38,39)36(24)20-23/h4-9,17,23-24H,3,10-16,18-20H2,1-2H3,(H,34,37)/t23-,24+/m1/s1
InChIKeyAVLMFGDDMCHNOU-RPWUZVMVSA-N
MW625.71 g/mol
LogP4.21
Rot. Bonds6

About (5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one

(5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one (PubChem CID 146117292) has the molecular formula C30H38F3N3O6S and a molecular weight of 625.71 g/mol. Its IUPAC name is (5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one.

Molecular Properties

Compound Name(5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
PubChem CID146117292
Molecular FormulaC30H38F3N3O6S
Molecular Weight625.71 g/mol
Exact Mass625.24
IUPAC Name(5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
SMILESCCCO[C@@H]1C[C@H]2C(=O)NC3(CCOc4ccc(C(F)(F)F)cc4S(=O)(=O)N2C1)CCN(Cc1ccccc1OC)CC3
InChIInChI=1S/C30H38F3N3O6S/c1-3-15-41-23-18-24-28(37)34-29(10-13-35(14-11-29)19-21-6-4-5-7-25(21)40-2)12-16-42-26-9-8-22(30(31,32)33)17-27(26)43(38,39)36(24)20-23/h4-9,17,23-24H,3,10-16,18-20H2,1-2H3,(H,34,37)/t23-,24+/m1/s1
InChIKeyAVLMFGDDMCHNOU-RPWUZVMVSA-N
XLogP4.21
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.71
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one with MolForge

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Related Compounds

(5R,7S)-2,2-dioxo-5-propoxy-1'-(pyridin-2-ylmethyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
CID 146117295
(5R,7S)-1'-(4,4-difluorocyclohexyl)-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
CID 146117306
(5R,7S)-1'-[(2-chlorophenyl)methyl]-5-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-2,2-dioxo-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
CID 146117262
(5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
CID 146117242
1-[(2-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1351397
[3,5-bis(trifluoromethyl)phenyl]-[9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3234615
1'-[(5-fluoro-2-methoxyphenyl)methyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 56884415
1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747536
6-[(2-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134807176
N-[(2-methoxyphenyl)methyl]-2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetamide
CID 25011287
9-[(2-methoxyphenyl)methyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
CID 98894470
3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79732606

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one?
The IUPAC name of (5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one (CID 146117292) is (5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one.
What is the SMILES notation for (5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one?
The canonical SMILES for (5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one is CCCO[C@@H]1C[C@H]2C(=O)NC3(CCOc4ccc(C(F)(F)F)cc4S(=O)(=O)N2C1)CCN(Cc1ccccc1OC)CC3.
What is the InChIKey of (5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one?
The InChIKey is AVLMFGDDMCHNOU-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H38F3N3O6S/c1-3-15-41-23-18-24-28(37)34-29(10-13-35(14-11-29)19-21-6-4-5-7-25(21)40-2)12-16-42-26-9-8-22(30(31,32)33)17-27(26)43(38,39)36(24)20-23/h4-9,17,23-24H,3,10-16,18-20H2,1-2H3,(H,34,37)/t23-,24+/m1/s1.
What are the key properties of (5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one?
(5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one has a molecular weight of 625.71 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1'-[(2-methoxyphenyl)methyl]-2,2-dioxo-5-propoxy-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one is sourced from PubChem (CID 146117292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).