2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H43FN4O5 — CID 123975305

About 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123975305) has the molecular formula C36H43FN4O5 and a molecular weight of 630.76 g/mol. Its IUPAC name is 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123975305
• Molecular Formula: C36H43FN4O5
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.32
• IUPAC Name: 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2cc3nn2c(c1C(OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCC(C)Oc1cc(F)ccc1-c1cccc-3c1
• InChI: InChI=1S/C36H43FN4O5/c1-22-9-8-18-44-36(6)14-16-40(17-15-36)33-31(32(34(42)43)46-35(3,4)5)23(2)38-30-21-28(39-41(30)33)25-11-7-10-24(19-25)27-13-12-26(37)20-29(27)45-22/h7,10-13,19-22,32H,8-9,14-18H2,1-6H3,(H,42,43)
• InChIKey: VHBJPGWULURONM-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 98.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123975305) is 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc3nn2c(c1C(OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCCCC(C)Oc1cc(F)ccc1-c1cccc-3c1.

What is the InChIKey of 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is VHBJPGWULURONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN4O5/c1-22-9-8-18-44-36(6)14-16-40(17-15-36)33-31(32(34(42)43)46-35(3,4)5)23(2)38-30-21-28(39-41(30)33)25-11-7-10-24(19-25)27-13-12-26(37)20-29(27)45-22/h7,10-13,19-22,32H,8-9,14-18H2,1-6H3,(H,42,43).

What are the key properties of 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 630.76 g/mol, XLogP of 7.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123975305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).