(1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-13-isocyano-4-isoquinolin-4-yl-1,11-dimethyl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-12-one

C30H23FN4O2 — CID 153485465

About (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-13-isocyano-4-isoquinolin-4-yl-1,11-dimethyl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-12-one

(1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-13-isocyano-4-isoquinolin-4-yl-1,11-dimethyl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-12-one (PubChem CID 153485465) has the molecular formula C30H23FN4O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-13-isocyano-4-isoquinolin-4-yl-1,11-dimethyl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-12-one.

Molecular Properties

• Compound Name: (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-13-isocyano-4-isoquinolin-4-yl-1,11-dimethyl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-12-one
• PubChem CID: 153485465
• Molecular Formula: C30H23FN4O2
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.18
• IUPAC Name: (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-13-isocyano-4-isoquinolin-4-yl-1,11-dimethyl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-12-one
• SMILES: [C-]#[N+][C@]12O[C@H]1[C@@]1(C)c3nc(-c4cncc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]1[C@@H](C)C2=O
• InChI: InChI=1S/C30H23FN4O2/c1-16-22-13-12-20-24(19-10-6-7-11-23(19)31)34-27(21-15-33-14-17-8-4-5-9-18(17)21)35-25(20)29(22,2)28-30(32-3,37-28)26(16)36/h4-11,14-16,22,28H,12-13H2,1-2H3/t16-,22-,28+,29-,30-/m1/s1
• InChIKey: UMEBZOMTSZVZFZ-KVFJDKBGSA-N
• XLogP: 5.55
• TPSA: 72.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-13-isocyano-4-isoquinolin-4-yl-1,11-dimethyl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-12-one?

The IUPAC name of (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-13-isocyano-4-isoquinolin-4-yl-1,11-dimethyl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-12-one (CID 153485465) is (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-13-isocyano-4-isoquinolin-4-yl-1,11-dimethyl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-12-one.

What is the SMILES notation for (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-13-isocyano-4-isoquinolin-4-yl-1,11-dimethyl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-12-one?

The canonical SMILES for (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-13-isocyano-4-isoquinolin-4-yl-1,11-dimethyl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-12-one is [C-]#[N+][C@]12O[C@H]1[C@@]1(C)c3nc(-c4cncc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]1[C@@H](C)C2=O.

What is the InChIKey of (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-13-isocyano-4-isoquinolin-4-yl-1,11-dimethyl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-12-one?

The InChIKey is UMEBZOMTSZVZFZ-KVFJDKBGSA-N. The full InChI is InChI=1S/C30H23FN4O2/c1-16-22-13-12-20-24(19-10-6-7-11-23(19)31)34-27(21-15-33-14-17-8-4-5-9-18(17)21)35-25(20)29(22,2)28-30(32-3,37-28)26(16)36/h4-11,14-16,22,28H,12-13H2,1-2H3/t16-,22-,28+,29-,30-/m1/s1.

What are the key properties of (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-13-isocyano-4-isoquinolin-4-yl-1,11-dimethyl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-12-one?

(1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-13-isocyano-4-isoquinolin-4-yl-1,11-dimethyl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-12-one has a molecular weight of 490.54 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-13-isocyano-4-isoquinolin-4-yl-1,11-dimethyl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-12-one is sourced from PubChem (CID 153485465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).