ethyl 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)acetate

C37H31FN4O4 — CID 144908221

About ethyl 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)acetate

ethyl 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)acetate (PubChem CID 144908221) has the molecular formula C37H31FN4O4 and a molecular weight of 614.68 g/mol. Its IUPAC name is ethyl 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)acetate.

Molecular Properties

• Compound Name: ethyl 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)acetate
• PubChem CID: 144908221
• Molecular Formula: C37H31FN4O4
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.23
• IUPAC Name: ethyl 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)acetate
• SMILES: CCOC(=O)Cc1c(C)nc2cc3nn2c1-c1ccc(C)c(c1)OCc1cccc(n1)COc1cc(F)ccc1-c1cccc-3c1
• InChI: InChI=1S/C37H31FN4O4/c1-4-44-36(43)18-31-23(3)39-35-19-32-25-8-5-7-24(15-25)30-14-13-27(38)17-34(30)46-21-29-10-6-9-28(40-29)20-45-33-16-26(12-11-22(33)2)37(31)42(35)41-32/h5-17,19H,4,18,20-21H2,1-3H3
• InChIKey: VLGLOUWZMWFHEN-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 87.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 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)acetate?

The IUPAC name of ethyl 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)acetate (CID 144908221) is ethyl 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)acetate.

What is the SMILES notation for ethyl 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)acetate?

The canonical SMILES for ethyl 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)acetate is CCOC(=O)Cc1c(C)nc2cc3nn2c1-c1ccc(C)c(c1)OCc1cccc(n1)COc1cc(F)ccc1-c1cccc-3c1.

What is the InChIKey of ethyl 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)acetate?

The InChIKey is VLGLOUWZMWFHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN4O4/c1-4-44-36(43)18-31-23(3)39-35-19-32-25-8-5-7-24(15-25)30-14-13-27(38)17-34(30)46-21-29-10-6-9-28(40-29)20-45-33-16-26(12-11-22(33)2)37(31)42(35)41-32/h5-17,19H,4,18,20-21H2,1-3H3.

What are the key properties of ethyl 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)acetate?

ethyl 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)acetate has a molecular weight of 614.68 g/mol, XLogP of 7.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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)acetate is sourced from PubChem (CID 144908221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).