(1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide

C21H18Cl2FN3O4 — CID 90311836

About (1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide

(1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide (PubChem CID 90311836) has the molecular formula C21H18Cl2FN3O4 and a molecular weight of 466.30 g/mol. Its IUPAC name is (1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: (1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
• PubChem CID: 90311836
• Molecular Formula: C21H18Cl2FN3O4
• Molecular Weight: 466.30 g/mol
• Exact Mass: 465.07
• IUPAC Name: (1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
• SMILES: O=C(NCc1c(Cl)ccc(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)[C@@H]1C2
• InChI: InChI=1S/C21H18Cl2FN3O4/c22-13-3-4-14(23)16(24)11(13)6-25-20(30)12-7-26-8-15-9-1-2-10(5-9)27(15)21(31)17(26)19(29)18(12)28/h3-4,7,9-10,15,29H,1-2,5-6,8H2,(H,25,30)/t9-,10+,15+/m1/s1
• InChIKey: PKSXZGHVFJSXAT-FTGAXOIBSA-N
• XLogP: 2.94
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.30
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide?

The IUPAC name of (1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide (CID 90311836) is (1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide.

What is the SMILES notation for (1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide?

The canonical SMILES for (1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide is O=C(NCc1c(Cl)ccc(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)[C@@H]1C2.

What is the InChIKey of (1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide?

The InChIKey is PKSXZGHVFJSXAT-FTGAXOIBSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O4/c22-13-3-4-14(23)16(24)11(13)6-25-20(30)12-7-26-8-15-9-1-2-10(5-9)27(15)21(31)17(26)19(29)18(12)28/h3-4,7,9-10,15,29H,1-2,5-6,8H2,(H,25,30)/t9-,10+,15+/m1/s1.

What are the key properties of (1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide?

(1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide has a molecular weight of 466.30 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R,12R)-N-[(3,6-dichloro-2-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 90311836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).