(11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

C21H19ClFN3O5 — CID 146337344

About (11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

(11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-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 146337344) has the molecular formula C21H19ClFN3O5 and a molecular weight of 447.85 g/mol. Its IUPAC name is (11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-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: (11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-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: 146337344
• Molecular Formula: C21H19ClFN3O5
• Molecular Weight: 447.85 g/mol
• Exact Mass: 447.10
• IUPAC Name: (11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
• SMILES: O=C(NCc1ccc(Cl)c(F)c1)c1cn2c(c(O)c1=O)C(=O)N1C3CC[C@@H](C3)O[C@H]1C2
• InChI: InChI=1S/C21H19ClFN3O5/c22-14-4-1-10(5-15(14)23)7-24-20(29)13-8-25-9-16-26(11-2-3-12(6-11)31-16)21(30)17(25)19(28)18(13)27/h1,4-5,8,11-12,16,28H,2-3,6-7,9H2,(H,24,29)/t11?,12-,16-/m0/s1
• InChIKey: FJLJLEQEMIEIOI-GAKQDWLJSA-N
• XLogP: 2.01
• 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	447.85
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-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 (11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (CID 146337344) is (11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-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 (11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-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 (11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is O=C(NCc1ccc(Cl)c(F)c1)c1cn2c(c(O)c1=O)C(=O)N1C3CC[C@@H](C3)O[C@H]1C2.

What is the InChIKey of (11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-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 FJLJLEQEMIEIOI-GAKQDWLJSA-N. The full InChI is InChI=1S/C21H19ClFN3O5/c22-14-4-1-10(5-15(14)23)7-24-20(29)13-8-25-9-16-26(11-2-3-12(6-11)31-16)21(30)17(25)19(28)18(13)27/h1,4-5,8,11-12,16,28H,2-3,6-7,9H2,(H,24,29)/t11?,12-,16-/m0/s1.

What are the key properties of (11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

(11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-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 447.85 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-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 146337344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).