4-fluoro-N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide

C22H20FN5O2 — CID 7142823

About 4-fluoro-N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide

4-fluoro-N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide (PubChem CID 7142823) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-fluoro-N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
• PubChem CID: 7142823
• Molecular Formula: C22H20FN5O2
• Molecular Weight: 405.43 g/mol
• Exact Mass: 405.16
• IUPAC Name: 4-fluoro-N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
• SMILES: O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ncccn2)C1)c1ccc(F)cc1
• InChI: InChI=1S/C22H20FN5O2/c23-17-4-2-15(3-5-17)20(29)26-18-6-7-19-16-10-14(12-28(19)21(18)30)11-27(13-16)22-24-8-1-9-25-22/h1-9,14,16H,10-13H2,(H,26,29)/t14-,16+/m0/s1
• InChIKey: UCIVNRFMCKJVAE-GOEBONIOSA-N
• XLogP: 2.65
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.43
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The IUPAC name of 4-fluoro-N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide (CID 7142823) is 4-fluoro-N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide.

What is the SMILES notation for 4-fluoro-N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The canonical SMILES for 4-fluoro-N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide is O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(c2ncccn2)C1)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The InChIKey is UCIVNRFMCKJVAE-GOEBONIOSA-N. The full InChI is InChI=1S/C22H20FN5O2/c23-17-4-2-15(3-5-17)20(29)26-18-6-7-19-16-10-14(12-28(19)21(18)30)11-27(13-16)22-24-8-1-9-25-22/h1-9,14,16H,10-13H2,(H,26,29)/t14-,16+/m0/s1.

What are the key properties of 4-fluoro-N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

4-fluoro-N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide has a molecular weight of 405.43 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(1R,9S)-6-oxo-11-pyrimidin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide is sourced from PubChem (CID 7142823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).