2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile

C23H21FN4O — CID 169279408

About 2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile

2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile (PubChem CID 169279408) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile
• PubChem CID: 169279408
• Molecular Formula: C23H21FN4O
• Molecular Weight: 388.45 g/mol
• Exact Mass: 388.17
• IUPAC Name: 2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile
• SMILES: COc1cc2[nH]ncc2c2c1N[C@@H](c1ccc(F)c(C#N)c1)[C@@H]1[C@H]3CC[C@H](C3)[C@H]21
• InChI: InChI=1S/C23H21FN4O/c1-29-18-8-17-15(10-26-28-17)21-19-11-2-3-12(6-11)20(19)22(27-23(18)21)13-4-5-16(24)14(7-13)9-25/h4-5,7-8,10-12,19-20,22,27H,2-3,6H2,1H3,(H,26,28)/t11-,12+,19+,20-,22+/m1/s1
• InChIKey: RJZURBDVTNDXBU-RBDKJMMQSA-N
• XLogP: 4.88
• TPSA: 73.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.45
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile?

The IUPAC name of 2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile (CID 169279408) is 2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile.

What is the SMILES notation for 2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile?

The canonical SMILES for 2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile is COc1cc2[nH]ncc2c2c1N[C@@H](c1ccc(F)c(C#N)c1)[C@@H]1[C@H]3CC[C@H](C3)[C@H]21.

What is the InChIKey of 2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile?

The InChIKey is RJZURBDVTNDXBU-RBDKJMMQSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-29-18-8-17-15(10-26-28-17)21-19-11-2-3-12(6-11)20(19)22(27-23(18)21)13-4-5-16(24)14(7-13)9-25/h4-5,7-8,10-12,19-20,22,27H,2-3,6H2,1H3,(H,26,28)/t11-,12+,19+,20-,22+/m1/s1.

What are the key properties of 2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile?

2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile has a molecular weight of 388.45 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[(1R,2S,13R,14R,15S)-10-methoxy-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]benzonitrile is sourced from PubChem (CID 169279408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).