2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaheptacyclo[28.2.2.16,9.110,14.123,27.02,7.015,20]heptatriaconta-1(32),2,4,6(37),8,10,12,14(36),15(20),16,18,23,25,27(35),30,33-hexadecaen-3-yl)acetic acid

C35H26FN3O4 — CID 144908213

About 2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaheptacyclo[28.2.2.16,9.110,14.123,27.02,7.015,20]heptatriaconta-1(32),2,4,6(37),8,10,12,14(36),15(20),16,18,23,25,27(35),30,33-hexadecaen-3-yl)acetic acid

2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaheptacyclo[28.2.2.16,9.110,14.123,27.02,7.015,20]heptatriaconta-1(32),2,4,6(37),8,10,12,14(36),15(20),16,18,23,25,27(35),30,33-hexadecaen-3-yl)acetic acid (PubChem CID 144908213) has the molecular formula C35H26FN3O4 and a molecular weight of 571.61 g/mol. Its IUPAC name is 2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaheptacyclo[28.2.2.16,9.110,14.123,27.02,7.015,20]heptatriaconta-1(32),2,4,6(37),8,10,12,14(36),15(20),16,18,23,25,27(35),30,33-hexadecaen-3-yl)acetic acid.

Molecular Properties

• Compound Name: 2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaheptacyclo[28.2.2.16,9.110,14.123,27.02,7.015,20]heptatriaconta-1(32),2,4,6(37),8,10,12,14(36),15(20),16,18,23,25,27(35),30,33-hexadecaen-3-yl)acetic acid
• PubChem CID: 144908213
• Molecular Formula: C35H26FN3O4
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.19
• IUPAC Name: 2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaheptacyclo[28.2.2.16,9.110,14.123,27.02,7.015,20]heptatriaconta-1(32),2,4,6(37),8,10,12,14(36),15(20),16,18,23,25,27(35),30,33-hexadecaen-3-yl)acetic acid
• SMILES: Cc1nc2cc3nn2c(c1CC(=O)O)-c1ccc(cc1)OCc1cccc(c1)COc1cc(F)ccc1-c1cccc-3c1
• InChI: InChI=1S/C35H26FN3O4/c1-21-30(17-34(40)41)35-24-8-11-28(12-9-24)42-19-22-4-2-5-23(14-22)20-43-32-16-27(36)10-13-29(32)25-6-3-7-26(15-25)31-18-33(37-21)39(35)38-31/h2-16,18H,17,19-20H2,1H3,(H,40,41)
• InChIKey: JQVRJDWOFRUVLH-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaheptacyclo[28.2.2.16,9.110,14.123,27.02,7.015,20]heptatriaconta-1(32),2,4,6(37),8,10,12,14(36),15(20),16,18,23,25,27(35),30,33-hexadecaen-3-yl)acetic acid?

The IUPAC name of 2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaheptacyclo[28.2.2.16,9.110,14.123,27.02,7.015,20]heptatriaconta-1(32),2,4,6(37),8,10,12,14(36),15(20),16,18,23,25,27(35),30,33-hexadecaen-3-yl)acetic acid (CID 144908213) is 2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaheptacyclo[28.2.2.16,9.110,14.123,27.02,7.015,20]heptatriaconta-1(32),2,4,6(37),8,10,12,14(36),15(20),16,18,23,25,27(35),30,33-hexadecaen-3-yl)acetic acid.

What is the SMILES notation for 2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaheptacyclo[28.2.2.16,9.110,14.123,27.02,7.015,20]heptatriaconta-1(32),2,4,6(37),8,10,12,14(36),15(20),16,18,23,25,27(35),30,33-hexadecaen-3-yl)acetic acid?

The canonical SMILES for 2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaheptacyclo[28.2.2.16,9.110,14.123,27.02,7.015,20]heptatriaconta-1(32),2,4,6(37),8,10,12,14(36),15(20),16,18,23,25,27(35),30,33-hexadecaen-3-yl)acetic acid is Cc1nc2cc3nn2c(c1CC(=O)O)-c1ccc(cc1)OCc1cccc(c1)COc1cc(F)ccc1-c1cccc-3c1.

What is the InChIKey of 2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaheptacyclo[28.2.2.16,9.110,14.123,27.02,7.015,20]heptatriaconta-1(32),2,4,6(37),8,10,12,14(36),15(20),16,18,23,25,27(35),30,33-hexadecaen-3-yl)acetic acid?

The InChIKey is JQVRJDWOFRUVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FN3O4/c1-21-30(17-34(40)41)35-24-8-11-28(12-9-24)42-19-22-4-2-5-23(14-22)20-43-32-16-27(36)10-13-29(32)25-6-3-7-26(15-25)31-18-33(37-21)39(35)38-31/h2-16,18H,17,19-20H2,1H3,(H,40,41).

What are the key properties of 2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaheptacyclo[28.2.2.16,9.110,14.123,27.02,7.015,20]heptatriaconta-1(32),2,4,6(37),8,10,12,14(36),15(20),16,18,23,25,27(35),30,33-hexadecaen-3-yl)acetic acid?

2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaheptacyclo[28.2.2.16,9.110,14.123,27.02,7.015,20]heptatriaconta-1(32),2,4,6(37),8,10,12,14(36),15(20),16,18,23,25,27(35),30,33-hexadecaen-3-yl)acetic acid has a molecular weight of 571.61 g/mol, XLogP of 7.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaheptacyclo[28.2.2.16,9.110,14.123,27.02,7.015,20]heptatriaconta-1(32),2,4,6(37),8,10,12,14(36),15(20),16,18,23,25,27(35),30,33-hexadecaen-3-yl)acetic acid is sourced from PubChem (CID 144908213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).