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

C27H29ClFN3O5S — CID 123589202

IUPAC2-[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
SMILESCOC(=O)C1=C(CN2C3COCC2C(CC(=O)O)C3)CCC/C(c2nccs2)=N\C1c1cccc(F)c1Cl
InChIInChI=1S/C27H29ClFN3O5S/c1-36-27(35)23-15(12-32-17-10-16(11-22(33)34)21(32)14-37-13-17)4-2-7-20(26-30-8-9-38-26)31-25(23)18-5-3-6-19(29)24(18)28/h3,5-6,8-9,16-17,21,25H,2,4,7,10-14H2,1H3,(H,33,34)/b23-15?,31-20+
InChIKeyYMKOYBJKHOMUMF-PCXHFMJISA-N
MW562.06 g/mol
LogP4.68
Rot. Bonds7

About 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

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 (PubChem CID 123589202) has the molecular formula C27H29ClFN3O5S and a molecular weight of 562.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123589202
Molecular FormulaC27H29ClFN3O5S
Molecular Weight562.06 g/mol
Exact Mass561.15
IUPAC Name2-[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
SMILESCOC(=O)C1=C(CN2C3COCC2C(CC(=O)O)C3)CCC/C(c2nccs2)=N\C1c1cccc(F)c1Cl
InChIInChI=1S/C27H29ClFN3O5S/c1-36-27(35)23-15(12-32-17-10-16(11-22(33)34)21(32)14-37-13-17)4-2-7-20(26-30-8-9-38-26)31-25(23)18-5-3-6-19(29)24(18)28/h3,5-6,8-9,16-17,21,25H,2,4,7,10-14H2,1H3,(H,33,34)/b23-15?,31-20+
InChIKeyYMKOYBJKHOMUMF-PCXHFMJISA-N
XLogP4.68
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.06
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[(1R,5R,6S,7S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid;2-[(1S,5S,6R,7R)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid
CID 158229362
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
2-[(1R,5R,6R)-8-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl]acetic acid
CID 86294402
2-[(7R)-9-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid;2-[(7S)-9-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid
CID 162051096
2-[(1S,3R,5S)-8-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 86294614
(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
2-[4-[4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]acetic acid
CID 137393815
methyl 4-(2-chloro-4-fluorophenyl)-6-[[7-[2-(hydroxymethoxy)-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 86293652
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
methyl 6-[(7-acetamido-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 86293654
(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
2-[(1R,5S)-9-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,4-difluoro-9-azatricyclo[3.3.1.02,4]nonan-7-yl]acetic acid
CID 144745435

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CN2C3COCC2C(CC(=O)O)C3)CCC/C(c2nccs2)=N\C1c1cccc(F)c1Cl.
What is the InChIKey of 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?
The InChIKey is YMKOYBJKHOMUMF-PCXHFMJISA-N. The full InChI is InChI=1S/C27H29ClFN3O5S/c1-36-27(35)23-15(12-32-17-10-16(11-22(33)34)21(32)14-37-13-17)4-2-7-20(26-30-8-9-38-26)31-25(23)18-5-3-6-19(29)24(18)28/h3,5-6,8-9,16-17,21,25H,2,4,7,10-14H2,1H3,(H,33,34)/b23-15?,31-20+.
What are the key properties of 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?
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 has a molecular weight of 562.06 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123589202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).