(8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid

C31H37ClFN5O5S — CID 129302388

IUPAC(8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
SMILESCCOC(=O)/C1=C(\CN2CCN3C(=O)N(C(C)(C)C)C[C@@H]3[C@H]2C(=O)O)CCC/C(c2nccs2)=N\[C@H]1c1cccc(F)c1Cl
InChIInChI=1S/C31H37ClFN5O5S/c1-5-43-29(41)23-18(16-36-13-14-37-22(26(36)28(39)40)17-38(30(37)42)31(2,3)4)8-6-11-21(27-34-12-15-44-27)35-25(23)19-9-7-10-20(33)24(19)32/h7,9-10,12,15,22,25-26H,5-6,8,11,13-14,16-17H2,1-4H3,(H,39,40)/b23-18-,35-21+/t22-,25+,26+/m1/s1
InChIKeyGQCONNUFIOFPAL-XPLLRTKOSA-N
MW646.19 g/mol
LogP5.18
Rot. Bonds7

About (8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid

(8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid (PubChem CID 129302388) has the molecular formula C31H37ClFN5O5S and a molecular weight of 646.19 g/mol. Its IUPAC name is (8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name(8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
PubChem CID129302388
Molecular FormulaC31H37ClFN5O5S
Molecular Weight646.19 g/mol
Exact Mass645.22
IUPAC Name(8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
SMILESCCOC(=O)/C1=C(\CN2CCN3C(=O)N(C(C)(C)C)C[C@@H]3[C@H]2C(=O)O)CCC/C(c2nccs2)=N\[C@H]1c1cccc(F)c1Cl
InChIInChI=1S/C31H37ClFN5O5S/c1-5-43-29(41)23-18(16-36-13-14-37-22(26(36)28(39)40)17-38(30(37)42)31(2,3)4)8-6-11-21(27-34-12-15-44-27)35-25(23)19-9-7-10-20(33)24(19)32/h7,9-10,12,15,22,25-26H,5-6,8,11,13-14,16-17H2,1-4H3,(H,39,40)/b23-18-,35-21+/t22-,25+,26+/m1/s1
InChIKeyGQCONNUFIOFPAL-XPLLRTKOSA-N
XLogP5.18
TPSA115.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.19
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid with MolForge

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Related Compounds

2-tert-butyl-7-[[2-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 123267017
(8R,8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 118354483
(8R,8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-(2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 118354490
(8S,8aR)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 174201413
(8S,8aR)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-(2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid;(8R,8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-(2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid;carbanide;ethyl (4R)-6-(bromomethyl)-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (8S,8aR)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-(2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl (8R,8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-(2-methylpropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylate;methyl 2-(2-methylpropyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-8-carboxylate
CID 161169000
2-[7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid
CID 144914001
2-[7-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid
CID 123629154
2-[8-[[2-(2-chloro-3-fluorophenyl)-3-methoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl]acetic acid
CID 123589202
ethyl 4-(2-chloro-3-fluorophenyl)-6-[(3-oxo-2-propan-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 123153689
ethyl (4R)-6-[[(8aR)-3-oxo-2-propan-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118358829
3-[(3aS,6aR)-1-[[4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-4-oxo-2,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid
CID 163284146
3-[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 146555106

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid?
The IUPAC name of (8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid (CID 129302388) is (8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid.
What is the SMILES notation for (8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid?
The canonical SMILES for (8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid is CCOC(=O)/C1=C(\CN2CCN3C(=O)N(C(C)(C)C)C[C@@H]3[C@H]2C(=O)O)CCC/C(c2nccs2)=N\[C@H]1c1cccc(F)c1Cl.
What is the InChIKey of (8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid?
The InChIKey is GQCONNUFIOFPAL-XPLLRTKOSA-N. The full InChI is InChI=1S/C31H37ClFN5O5S/c1-5-43-29(41)23-18(16-36-13-14-37-22(26(36)28(39)40)17-38(30(37)42)31(2,3)4)8-6-11-21(27-34-12-15-44-27)35-25(23)19-9-7-10-20(33)24(19)32/h7,9-10,12,15,22,25-26H,5-6,8,11,13-14,16-17H2,1-4H3,(H,39,40)/b23-18-,35-21+/t22-,25+,26+/m1/s1.
What are the key properties of (8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid?
(8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid has a molecular weight of 646.19 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 129302388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).