12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide

C22H22FN3O4 — CID 123293316

About 12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide

12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide (PubChem CID 123293316) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide.

Molecular Properties

• Compound Name: 12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
• PubChem CID: 123293316
• Molecular Formula: C22H22FN3O4
• Molecular Weight: 411.43 g/mol
• Exact Mass: 411.16
• IUPAC Name: 12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
• SMILES: NC(=O)c1cc2c([nH]c1=O)CC13CC4(CN(CCF)C4C1(O)C2)c1ccc(O)cc13
• InChI: InChI=1S/C22H22FN3O4/c23-3-4-26-10-20-9-21(15-6-12(27)1-2-14(15)20)8-16-11(7-22(21,30)19(20)26)5-13(17(24)28)18(29)25-16/h1-2,5-6,19,27,30H,3-4,7-10H2,(H2,24,28)(H,25,29)
• InChIKey: FNWCQVBCXLWLLZ-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 119.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.43
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?

The IUPAC name of 12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide (CID 123293316) is 12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide.

What is the SMILES notation for 12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?

The canonical SMILES for 12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide is NC(=O)c1cc2c([nH]c1=O)CC13CC4(CN(CCF)C4C1(O)C2)c1ccc(O)cc13.

What is the InChIKey of 12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?

The InChIKey is FNWCQVBCXLWLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c23-3-4-26-10-20-9-21(15-6-12(27)1-2-14(15)20)8-16-11(7-22(21,30)19(20)26)5-13(17(24)28)18(29)25-16/h1-2,5-6,19,27,30H,3-4,7-10H2,(H2,24,28)(H,25,29).

What are the key properties of 12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?

12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 0.26, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2-fluoroethyl)-10,18-dihydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide is sourced from PubChem (CID 123293316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).