2-(17-fluoro-4,22,28-trimethyl-5-propan-2-yl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C41H52FN3O5 — CID 123138148

About 2-(17-fluoro-4,22,28-trimethyl-5-propan-2-yl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-(17-fluoro-4,22,28-trimethyl-5-propan-2-yl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123138148) has the molecular formula C41H52FN3O5 and a molecular weight of 685.88 g/mol. Its IUPAC name is 2-(17-fluoro-4,22,28-trimethyl-5-propan-2-yl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-(17-fluoro-4,22,28-trimethyl-5-propan-2-yl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123138148
• Molecular Formula: C41H52FN3O5
• Molecular Weight: 685.88 g/mol
• Exact Mass: 685.39
• IUPAC Name: 2-(17-fluoro-4,22,28-trimethyl-5-propan-2-yl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(C(OC(C)(C)C)C(=O)O)c2n3cc(nc3c1C(C)C)-c1cccc(c1)-c1cc(F)ccc1OC(C)CCCCOC1(C)CCN2CC1
• InChI: InChI=1S/C41H52FN3O5/c1-25(2)34-27(4)35(36(39(46)47)50-40(5,6)7)38-44-19-17-41(8,18-20-44)48-21-10-9-12-26(3)49-33-16-15-30(42)23-31(33)28-13-11-14-29(22-28)32-24-45(38)37(34)43-32/h11,13-16,22-26,36H,9-10,12,17-21H2,1-8H3,(H,46,47)
• InChIKey: MESKTTQMPFACOP-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 85.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.88
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(17-fluoro-4,22,28-trimethyl-5-propan-2-yl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-(17-fluoro-4,22,28-trimethyl-5-propan-2-yl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123138148) is 2-(17-fluoro-4,22,28-trimethyl-5-propan-2-yl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-(17-fluoro-4,22,28-trimethyl-5-propan-2-yl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-(17-fluoro-4,22,28-trimethyl-5-propan-2-yl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(C(OC(C)(C)C)C(=O)O)c2n3cc(nc3c1C(C)C)-c1cccc(c1)-c1cc(F)ccc1OC(C)CCCCOC1(C)CCN2CC1.

What is the InChIKey of 2-(17-fluoro-4,22,28-trimethyl-5-propan-2-yl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is MESKTTQMPFACOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52FN3O5/c1-25(2)34-27(4)35(36(39(46)47)50-40(5,6)7)38-44-19-17-41(8,18-20-44)48-21-10-9-12-26(3)49-33-16-15-30(42)23-31(33)28-13-11-14-29(22-28)32-24-45(38)37(34)43-32/h11,13-16,22-26,36H,9-10,12,17-21H2,1-8H3,(H,46,47).

What are the key properties of 2-(17-fluoro-4,22,28-trimethyl-5-propan-2-yl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-(17-fluoro-4,22,28-trimethyl-5-propan-2-yl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 685.88 g/mol, XLogP of 9.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(17-fluoro-4,22,28-trimethyl-5-propan-2-yl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123138148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).