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

C26H29ClFN3O4S — CID 123598282

IUPACmethyl 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
SMILESCOC(=O)C1=C(CN2C3COCC2CC(O)C3)CCC/C(c2nccs2)=N\C1c1ccc(F)cc1Cl
InChIInChI=1S/C26H29ClFN3O4S/c1-34-26(33)23-15(12-31-17-10-19(32)11-18(31)14-35-13-17)3-2-4-22(25-29-7-8-36-25)30-24(23)20-6-5-16(28)9-21(20)27/h5-9,17-19,24,32H,2-4,10-14H2,1H3/b23-15?,30-22+
InChIKeyLZKVPDQJNAJYOC-YNVIKVDZSA-N
MW534.05 g/mol
LogP4.34
Rot. Bonds5

About 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

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 (PubChem CID 123598282) has the molecular formula C26H29ClFN3O4S and a molecular weight of 534.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID123598282
Molecular FormulaC26H29ClFN3O4S
Molecular Weight534.05 g/mol
Exact Mass533.16
IUPAC Namemethyl 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
SMILESCOC(=O)C1=C(CN2C3COCC2CC(O)C3)CCC/C(c2nccs2)=N\C1c1ccc(F)cc1Cl
InChIInChI=1S/C26H29ClFN3O4S/c1-34-26(33)23-15(12-31-17-10-19(32)11-18(31)14-35-13-17)3-2-4-22(25-29-7-8-36-25)30-24(23)20-6-5-16(28)9-21(20)27/h5-9,17-19,24,32H,2-4,10-14H2,1H3/b23-15?,30-22+
InChIKeyLZKVPDQJNAJYOC-YNVIKVDZSA-N
XLogP4.34
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.05
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(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-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 9-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
CID 86292701
4-[[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73295971
methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3S)-3-(dihydroxymethyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 156568576
methyl 6-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-6-azatricyclo[5.3.0.01,5]decane-9-carboxylate
CID 144745398
(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid;methanesulfonic acid
CID 135325988
methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-(3-oxobutyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 159725857
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CN2C3COCC2CC(O)C3)CCC/C(c2nccs2)=N\C1c1ccc(F)cc1Cl.
What is the InChIKey of 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?
The InChIKey is LZKVPDQJNAJYOC-YNVIKVDZSA-N. The full InChI is InChI=1S/C26H29ClFN3O4S/c1-34-26(33)23-15(12-31-17-10-19(32)11-18(31)14-35-13-17)3-2-4-22(25-29-7-8-36-25)30-24(23)20-6-5-16(28)9-21(20)27/h5-9,17-19,24,32H,2-4,10-14H2,1H3/b23-15?,30-22+.
What are the key properties of 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?
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 has a molecular weight of 534.05 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123598282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).