(1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid

C27H26ClFN4O5S — CID 144745402

About (1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid

(1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid (PubChem CID 144745402) has the molecular formula C27H26ClFN4O5S and a molecular weight of 573.05 g/mol. Its IUPAC name is (1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid
• PubChem CID: 144745402
• Molecular Formula: C27H26ClFN4O5S
• Molecular Weight: 573.05 g/mol
• Exact Mass: 572.13
• IUPAC Name: (1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2[C@H]3COC[C@@H]2[C@]24C(C(=O)O)[C@@H]2CC34F)NC(c2nccs2)=N[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C27H26ClFN4O5S/c1-2-38-25(36)19-16(31-22(23-30-7-8-39-23)32-21(19)13-5-3-4-6-15(13)28)10-33-17-11-37-12-18(33)27-14(9-26(17,27)29)20(27)24(34)35/h3-8,14,17-18,20-21H,2,9-12H2,1H3,(H,31,32)(H,34,35)/t14-,17-,18+,20?,21-,26?,27-/m0/s1
• InChIKey: SIUKZZLTBYRCHX-SZJPSHFJSA-N
• XLogP: 3.22
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.05
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid?

The IUPAC name of (1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid (CID 144745402) is (1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid.

What is the SMILES notation for (1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid?

The canonical SMILES for (1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid is CCOC(=O)C1=C(CN2[C@H]3COC[C@@H]2[C@]24C(C(=O)O)[C@@H]2CC34F)NC(c2nccs2)=N[C@H]1c1ccccc1Cl.

What is the InChIKey of (1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid?

The InChIKey is SIUKZZLTBYRCHX-SZJPSHFJSA-N. The full InChI is InChI=1S/C27H26ClFN4O5S/c1-2-38-25(36)19-16(31-22(23-30-7-8-39-23)32-21(19)13-5-3-4-6-15(13)28)10-33-17-11-37-12-18(33)27-14(9-26(17,27)29)20(27)24(34)35/h3-8,14,17-18,20-21H,2,9-12H2,1H3,(H,31,32)(H,34,35)/t14-,17-,18+,20?,21-,26?,27-/m0/s1.

What are the key properties of (1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid?

(1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid has a molecular weight of 573.05 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4S,7S)-11-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6-fluoro-9-oxa-11-azatetracyclo[5.3.1.02,4.02,6]undecane-3-carboxylic acid is sourced from PubChem (CID 144745402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).