(1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C21H23FN4O3 — CID 163075416

About (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 163075416) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 163075416
• Molecular Formula: C21H23FN4O3
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.18
• IUPAC Name: (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: C[C@H](NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C21H23FN4O3/c1-13(20(28)24-17-5-2-4-16(22)9-17)23-21(29)25-10-14-8-15(12-25)18-6-3-7-19(27)26(18)11-14/h2-7,9,13-15H,8,10-12H2,1H3,(H,23,29)(H,24,28)/t13-,14-,15-/m0/s1
• InChIKey: GJLOQKPEKVPEGK-KKUMJFAQSA-N
• XLogP: 2.14
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.44
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 163075416) is (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is C[C@H](NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1cccc(F)c1.

What is the InChIKey of (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is GJLOQKPEKVPEGK-KKUMJFAQSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-13(20(28)24-17-5-2-4-16(22)9-17)23-21(29)25-10-14-8-15(12-25)18-6-3-7-19(27)26(18)11-14/h2-7,9,13-15H,8,10-12H2,1H3,(H,23,29)(H,24,28)/t13-,14-,15-/m0/s1.

What are the key properties of (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

(1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 163075416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).