2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetic acid

C35H27FN4O4 — CID 144908226

About 2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetic acid

2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetic acid (PubChem CID 144908226) has the molecular formula C35H27FN4O4 and a molecular weight of 586.62 g/mol. Its IUPAC name is 2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetic acid.

Molecular Properties

• Compound Name: 2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetic acid
• PubChem CID: 144908226
• Molecular Formula: C35H27FN4O4
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.20
• IUPAC Name: 2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetic acid
• SMILES: Cc1ccc2cc1OCc1cccc(n1)COc1cc(F)ccc1-c1cccc(c1)-c1cc3nc(C)c(CC(=O)O)c-2n3n1
• InChI: InChI=1S/C35H27FN4O4/c1-20-9-10-24-14-31(20)43-18-26-7-4-8-27(38-26)19-44-32-15-25(36)11-12-28(32)22-5-3-6-23(13-22)30-17-33-37-21(2)29(16-34(41)42)35(24)40(33)39-30/h3-15,17H,16,18-19H2,1-2H3,(H,41,42)
• InChIKey: UTTURYPQBCIGBU-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 98.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetic acid?

The IUPAC name of 2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetic acid (CID 144908226) is 2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetic acid.

What is the SMILES notation for 2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetic acid?

The canonical SMILES for 2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetic acid is Cc1ccc2cc1OCc1cccc(n1)COc1cc(F)ccc1-c1cccc(c1)-c1cc3nc(C)c(CC(=O)O)c-2n3n1.

What is the InChIKey of 2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetic acid?

The InChIKey is UTTURYPQBCIGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27FN4O4/c1-20-9-10-24-14-31(20)43-18-26-7-4-8-27(38-26)19-44-32-15-25(36)11-12-28(32)22-5-3-6-23(13-22)30-17-33-37-21(2)29(16-34(41)42)35(24)40(33)39-30/h3-15,17H,16,18-19H2,1-2H3,(H,41,42).

What are the key properties of 2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetic acid?

2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetic acid has a molecular weight of 586.62 g/mol, XLogP of 6.98, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetic acid is sourced from PubChem (CID 144908226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).