(7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane

C79H90Cl2F2N10O9 — CID 167708190

About (7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane

(7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane (PubChem CID 167708190) has the molecular formula C79H90Cl2F2N10O9 and a molecular weight of 1432.55 g/mol. Its IUPAC name is (7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane.

Molecular Properties

• Compound Name: (7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane
• PubChem CID: 167708190
• Molecular Formula: C79H90Cl2F2N10O9
• Molecular Weight: 1432.55 g/mol
• Exact Mass: 1430.62
• IUPAC Name: (7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCCCCO[C@@H]1CCN(C(=O)C2)[C@@H]1C(=O)CCc1cccc(Cl)c1F.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCO[C@@H]1CCN(C(=O)C2)[C@@H]1C(=O)CCc1cccc(Cl)c1F.CC1CCCO1
• InChI: InChI=1S/C37H41ClFN5O4.C37H39ClFN5O4.C5H10O/c2*1-23(45)35-29-19-27(28-20-40-24(2)41-21-28)18-26-10-7-5-3-4-6-8-17-48-32-15-16-43(33(47)22-44(42-35)36(26)29)37(32)31(46)14-13-25-11-9-12-30(38)34(25)39;1-5-3-2-4-6-5/h9,11-12,18-21,32,37H,3-8,10,13-17,22H2,1-2H3;5,7,9,11-12,18-21,32,37H,3-4,6,8,10,13-17,22H2,1-2H3;5H,2-4H2,1H3/b;7-5+;/t2*32-,37-;/m11./s1
• InChIKey: ZKSRCJUOAIHDMG-WHPIGYLPSA-N
• XLogP: 14.72
• TPSA: 223.79 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.55
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane?

The IUPAC name of (7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane (CID 167708190) is (7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane.

What is the SMILES notation for (7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane?

The canonical SMILES for (7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCCCCO[C@@H]1CCN(C(=O)C2)[C@@H]1C(=O)CCc1cccc(Cl)c1F.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCO[C@@H]1CCN(C(=O)C2)[C@@H]1C(=O)CCc1cccc(Cl)c1F.CC1CCCO1.

What is the InChIKey of (7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane?

The InChIKey is ZKSRCJUOAIHDMG-WHPIGYLPSA-N. The full InChI is InChI=1S/C37H41ClFN5O4.C37H39ClFN5O4.C5H10O/c2*1-23(45)35-29-19-27(28-20-40-24(2)41-21-28)18-26-10-7-5-3-4-6-8-17-48-32-15-16-43(33(47)22-44(42-35)36(26)29)37(32)31(46)14-13-25-11-9-12-30(38)34(25)39;1-5-3-2-4-6-5/h9,11-12,18-21,32,37H,3-8,10,13-17,22H2,1-2H3;5,7,9,11-12,18-21,32,37H,3-4,6,8,10,13-17,22H2,1-2H3;5H,2-4H2,1H3/b;7-5+;/t2*32-,37-;/m11./s1.

What are the key properties of (7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane?

(7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane has a molecular weight of 1432.55 g/mol, XLogP of 14.72, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane is sourced from PubChem (CID 167708190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).