2,4,4-trimethylpentan-2-yl 5-fluoro-15-(2-methyl-3-pyridinyl)-12-oxa-2,17,18,20-tetrazatetracyclo[11.7.0.04,9.016,20]icosa-1(13),4(9),5,7,14,16,18-heptaene-2-carboxylate

C30H34FN5O3 — CID 155286235

About 2,4,4-trimethylpentan-2-yl 5-fluoro-15-(2-methyl-3-pyridinyl)-12-oxa-2,17,18,20-tetrazatetracyclo[11.7.0.04,9.016,20]icosa-1(13),4(9),5,7,14,16,18-heptaene-2-carboxylate

2,4,4-trimethylpentan-2-yl 5-fluoro-15-(2-methyl-3-pyridinyl)-12-oxa-2,17,18,20-tetrazatetracyclo[11.7.0.04,9.016,20]icosa-1(13),4(9),5,7,14,16,18-heptaene-2-carboxylate (PubChem CID 155286235) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 2,4,4-trimethylpentan-2-yl 5-fluoro-15-(2-methyl-3-pyridinyl)-12-oxa-2,17,18,20-tetrazatetracyclo[11.7.0.04,9.016,20]icosa-1(13),4(9),5,7,14,16,18-heptaene-2-carboxylate.

Molecular Properties

• Compound Name: 2,4,4-trimethylpentan-2-yl 5-fluoro-15-(2-methyl-3-pyridinyl)-12-oxa-2,17,18,20-tetrazatetracyclo[11.7.0.04,9.016,20]icosa-1(13),4(9),5,7,14,16,18-heptaene-2-carboxylate
• PubChem CID: 155286235
• Molecular Formula: C30H34FN5O3
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.26
• IUPAC Name: 2,4,4-trimethylpentan-2-yl 5-fluoro-15-(2-methyl-3-pyridinyl)-12-oxa-2,17,18,20-tetrazatetracyclo[11.7.0.04,9.016,20]icosa-1(13),4(9),5,7,14,16,18-heptaene-2-carboxylate
• SMILES: Cc1ncccc1-c1cc2c(n3cnnc13)N(C(=O)OC(C)(C)CC(C)(C)C)Cc1c(F)cccc1CCO2
• InChI: InChI=1S/C30H34FN5O3/c1-19-21(10-8-13-32-19)22-15-25-27(36-18-33-34-26(22)36)35(28(37)39-30(5,6)17-29(2,3)4)16-23-20(12-14-38-25)9-7-11-24(23)31/h7-11,13,15,18H,12,14,16-17H2,1-6H3
• InChIKey: ZTYBFZOXCRNSFY-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 81.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentan-2-yl 5-fluoro-15-(2-methyl-3-pyridinyl)-12-oxa-2,17,18,20-tetrazatetracyclo[11.7.0.04,9.016,20]icosa-1(13),4(9),5,7,14,16,18-heptaene-2-carboxylate?

The IUPAC name of 2,4,4-trimethylpentan-2-yl 5-fluoro-15-(2-methyl-3-pyridinyl)-12-oxa-2,17,18,20-tetrazatetracyclo[11.7.0.04,9.016,20]icosa-1(13),4(9),5,7,14,16,18-heptaene-2-carboxylate (CID 155286235) is 2,4,4-trimethylpentan-2-yl 5-fluoro-15-(2-methyl-3-pyridinyl)-12-oxa-2,17,18,20-tetrazatetracyclo[11.7.0.04,9.016,20]icosa-1(13),4(9),5,7,14,16,18-heptaene-2-carboxylate.

What is the SMILES notation for 2,4,4-trimethylpentan-2-yl 5-fluoro-15-(2-methyl-3-pyridinyl)-12-oxa-2,17,18,20-tetrazatetracyclo[11.7.0.04,9.016,20]icosa-1(13),4(9),5,7,14,16,18-heptaene-2-carboxylate?

The canonical SMILES for 2,4,4-trimethylpentan-2-yl 5-fluoro-15-(2-methyl-3-pyridinyl)-12-oxa-2,17,18,20-tetrazatetracyclo[11.7.0.04,9.016,20]icosa-1(13),4(9),5,7,14,16,18-heptaene-2-carboxylate is Cc1ncccc1-c1cc2c(n3cnnc13)N(C(=O)OC(C)(C)CC(C)(C)C)Cc1c(F)cccc1CCO2.

What is the InChIKey of 2,4,4-trimethylpentan-2-yl 5-fluoro-15-(2-methyl-3-pyridinyl)-12-oxa-2,17,18,20-tetrazatetracyclo[11.7.0.04,9.016,20]icosa-1(13),4(9),5,7,14,16,18-heptaene-2-carboxylate?

The InChIKey is ZTYBFZOXCRNSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-19-21(10-8-13-32-19)22-15-25-27(36-18-33-34-26(22)36)35(28(37)39-30(5,6)17-29(2,3)4)16-23-20(12-14-38-25)9-7-11-24(23)31/h7-11,13,15,18H,12,14,16-17H2,1-6H3.

What are the key properties of 2,4,4-trimethylpentan-2-yl 5-fluoro-15-(2-methyl-3-pyridinyl)-12-oxa-2,17,18,20-tetrazatetracyclo[11.7.0.04,9.016,20]icosa-1(13),4(9),5,7,14,16,18-heptaene-2-carboxylate?

2,4,4-trimethylpentan-2-yl 5-fluoro-15-(2-methyl-3-pyridinyl)-12-oxa-2,17,18,20-tetrazatetracyclo[11.7.0.04,9.016,20]icosa-1(13),4(9),5,7,14,16,18-heptaene-2-carboxylate has a molecular weight of 531.63 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,4-trimethylpentan-2-yl 5-fluoro-15-(2-methyl-3-pyridinyl)-12-oxa-2,17,18,20-tetrazatetracyclo[11.7.0.04,9.016,20]icosa-1(13),4(9),5,7,14,16,18-heptaene-2-carboxylate is sourced from PubChem (CID 155286235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).