(1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile

C30H23FN4O2 — CID 135132149

About (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile

(1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile (PubChem CID 135132149) 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)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile.

Molecular Properties

• Compound Name: (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile
• PubChem CID: 135132149
• Molecular Formula: C30H23FN4O2
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.18
• IUPAC Name: (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile
• SMILES: C[C@H]1C(=O)[C@@]2(C#N)O[C@H]2[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
• InChI: InChI=1S/C30H23FN4O2/c1-16-21-12-11-20-24(19-8-3-5-9-22(19)31)34-27(18-13-14-33-23-10-6-4-7-17(18)23)35-25(20)29(21,2)28-30(15-32,37-28)26(16)36/h3-10,13-14,16,21,28H,11-12H2,1-2H3/t16-,21-,28+,29-,30-/m1/s1
• InChIKey: BVDLUMVRGNPVID-YPPWSLIWSA-N
• XLogP: 5.20
• TPSA: 92.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile?

The IUPAC name of (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile (CID 135132149) is (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile.

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

The canonical SMILES for (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile is C[C@H]1C(=O)[C@@]2(C#N)O[C@H]2[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12.

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

The InChIKey is BVDLUMVRGNPVID-YPPWSLIWSA-N. The full InChI is InChI=1S/C30H23FN4O2/c1-16-21-12-11-20-24(19-8-3-5-9-22(19)31)34-27(18-13-14-33-23-10-6-4-7-17(18)23)35-25(20)29(21,2)28-30(15-32,37-28)26(16)36/h3-10,13-14,16,21,28H,11-12H2,1-2H3/t16-,21-,28+,29-,30-/m1/s1.

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

(1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile has a molecular weight of 490.54 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile is sourced from PubChem (CID 135132149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).