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

C50H50Cl2F4N8O10S2 — CID 158229362

IUPAC2-[(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
SMILESCOC(=O)C1=C(CN2[C@@H]3COC[C@H]2[C@H](F)[C@@H](CC(=O)O)C3)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.COC(=O)C1=C(CN2[C@H]3COC[C@@H]2[C@@H](F)[C@H](CC(=O)O)C3)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
InChIInChI=1S/2C25H25ClF2N4O5S/c2*1-36-25(35)19-16(9-32-13-7-12(8-18(33)34)21(28)17(32)11-37-10-13)30-23(24-29-5-6-38-24)31-22(19)14-3-2-4-15(27)20(14)26/h2*2-6,12-13,17,21-22H,7-11H2,1H3,(H,30,31)(H,33,34)/t12-,13+,17+,21-,22+;12-,13+,17+,21-,22-/m10/s1
InChIKeyGEENHBAXEBQWQE-LXSJVJNTSA-N
MW1134.03 g/mol
LogP6.71
Rot. Bonds14

About 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

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 (PubChem CID 158229362) has the molecular formula C50H50Cl2F4N8O10S2 and a molecular weight of 1134.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID158229362
Molecular FormulaC50H50Cl2F4N8O10S2
Molecular Weight1134.03 g/mol
Exact Mass1132.24
IUPAC Name2-[(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
SMILESCOC(=O)C1=C(CN2[C@@H]3COC[C@H]2[C@H](F)[C@@H](CC(=O)O)C3)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.COC(=O)C1=C(CN2[C@H]3COC[C@@H]2[C@@H](F)[C@H](CC(=O)O)C3)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
InChIInChI=1S/2C25H25ClF2N4O5S/c2*1-36-25(35)19-16(9-32-13-7-12(8-18(33)34)21(28)17(32)11-37-10-13)30-23(24-29-5-6-38-24)31-22(19)14-3-2-4-15(27)20(14)26/h2*2-6,12-13,17,21-22H,7-11H2,1H3,(H,30,31)(H,33,34)/t12-,13+,17+,21-,22+;12-,13+,17+,21-,22-/m10/s1
InChIKeyGEENHBAXEBQWQE-LXSJVJNTSA-N
XLogP6.71
TPSA226.70 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.03
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

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-[(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-[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
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
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
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
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
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
2-[9-[[4-(2-chlorophenyl)-5-methoxycarbonyl-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 123190772
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
2-[5-[[4-(2-bromophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-8-oxa-5-azatricyclo[4.3.0.01,4]nonan-2-yl]acetic acid
CID 123664071
2-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-1,3,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid
CID 138583127

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CN2[C@@H]3COC[C@H]2[C@H](F)[C@@H](CC(=O)O)C3)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.COC(=O)C1=C(CN2[C@H]3COC[C@@H]2[C@@H](F)[C@H](CC(=O)O)C3)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.
What is the InChIKey of 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?
The InChIKey is GEENHBAXEBQWQE-LXSJVJNTSA-N. The full InChI is InChI=1S/2C25H25ClF2N4O5S/c2*1-36-25(35)19-16(9-32-13-7-12(8-18(33)34)21(28)17(32)11-37-10-13)30-23(24-29-5-6-38-24)31-22(19)14-3-2-4-15(27)20(14)26/h2*2-6,12-13,17,21-22H,7-11H2,1H3,(H,30,31)(H,33,34)/t12-,13+,17+,21-,22+;12-,13+,17+,21-,22-/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 1134.03 g/mol, XLogP of 6.71, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158229362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).