(1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

C22H22FN3O5 — CID 121408640

About (1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

(1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (PubChem CID 121408640) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is (1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: (1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
• PubChem CID: 121408640
• Molecular Formula: C22H22FN3O5
• Molecular Weight: 427.43 g/mol
• Exact Mass: 427.15
• IUPAC Name: (1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
• SMILES: C[C@@H](NC(=O)c1cn2c(c(O)c1=O)C(=O)N1C(C2)O[C@H]2CC[C@@H]1C2)c1ccc(F)cc1
• InChI: InChI=1S/C22H22FN3O5/c1-11(12-2-4-13(23)5-3-12)24-21(29)16-9-25-10-17-26(14-6-7-15(8-14)31-17)22(30)18(25)20(28)19(16)27/h2-5,9,11,14-15,17,28H,6-8,10H2,1H3,(H,24,29)/t11-,14-,15+,17?/m1/s1
• InChIKey: AJUQDPWNAKLLNY-PUPIEUBESA-N
• XLogP: 1.92
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.43
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

The IUPAC name of (1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (CID 121408640) is (1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.

What is the SMILES notation for (1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

The canonical SMILES for (1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is C[C@@H](NC(=O)c1cn2c(c(O)c1=O)C(=O)N1C(C2)O[C@H]2CC[C@@H]1C2)c1ccc(F)cc1.

What is the InChIKey of (1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

The InChIKey is AJUQDPWNAKLLNY-PUPIEUBESA-N. The full InChI is InChI=1S/C22H22FN3O5/c1-11(12-2-4-13(23)5-3-12)24-21(29)16-9-25-10-17-26(14-6-7-15(8-14)31-17)22(30)18(25)20(28)19(16)27/h2-5,9,11,14-15,17,28H,6-8,10H2,1H3,(H,24,29)/t11-,14-,15+,17?/m1/s1.

What are the key properties of (1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

(1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide has a molecular weight of 427.43 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 121408640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).