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

C29H33ClFN5O5S — CID 123267017

IUPAC2-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
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(C(C)(C)C)CC3C2C(=O)O)CCC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C29H33ClFN5O5S/c1-29(2,3)36-15-21-24(26(37)38)34(10-11-35(21)28(36)40)14-16-5-8-20(25-32-9-12-42-25)33-23(22(16)27(39)41-4)18-7-6-17(31)13-19(18)30/h6-7,9,12-13,21,23-24H,5,8,10-11,14-15H2,1-4H3,(H,37,38)
InChIKeyDREFFHQRIASNKT-UHFFFAOYSA-N
MW618.13 g/mol
LogP4.40
Rot. Bonds6

About 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

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 (PubChem CID 123267017) has the molecular formula C29H33ClFN5O5S and a molecular weight of 618.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID123267017
Molecular FormulaC29H33ClFN5O5S
Molecular Weight618.13 g/mol
Exact Mass617.19
IUPAC Name2-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
SMILESCOC(=O)C1=C(CN2CCN3C(=O)N(C(C)(C)C)CC3C2C(=O)O)CCC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C29H33ClFN5O5S/c1-29(2,3)36-15-21-24(26(37)38)34(10-11-35(21)28(36)40)14-16-5-8-20(25-32-9-12-42-25)33-23(22(16)27(39)41-4)18-7-6-17(31)13-19(18)30/h6-7,9,12-13,21,23-24H,5,8,10-11,14-15H2,1-4H3,(H,37,38)
InChIKeyDREFFHQRIASNKT-UHFFFAOYSA-N
XLogP4.40
TPSA115.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.13
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
(8S)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-cyclopropyl-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid
CID 137382796
3-[4-[(8S,8aR)-8-carbamoyl-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]phenyl]propanoic acid
CID 138582505
methyl 2-(2-chloro-4-fluorophenyl)-4-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocine-3-carboxylate
CID 123598282
4-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3,3-dimethylbutanoic acid
CID 123375548
(2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid
CID 144913955
4-[3-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]-3-methylbut-1-ynyl]-3,5-dimethylbenzoic acid
CID 137385403
4-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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-dimethylbutanoic acid
CID 123213341
3-[4-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]phenyl]-2,2-dimethylpropanoic acid
CID 155089925
3-[7-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]benzoic acid
CID 123211512
4-[(8aS)-7-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-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]benzoic acid;sulfuric acid
CID 175756202
methyl (4R)-6-[[(8S,8aR)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8R,8aS)-8-(methoxymethyl)-2-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 160800379

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CN2CCN3C(=O)N(C(C)(C)C)CC3C2C(=O)O)CCC(c2nccs2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of 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?
The InChIKey is DREFFHQRIASNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O5S/c1-29(2,3)36-15-21-24(26(37)38)34(10-11-35(21)28(36)40)14-16-5-8-20(25-32-9-12-42-25)33-23(22(16)27(39)41-4)18-7-6-17(31)13-19(18)30/h6-7,9,12-13,21,23-24H,5,8,10-11,14-15H2,1-4H3,(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 618.13 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123267017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).