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

C27H27FN4O3 — CID 163076046

About (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxo-3-phenylpropan-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-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 163076046) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxo-3-phenylpropan-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-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 163076046
• Molecular Formula: C27H27FN4O3
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.21
• IUPAC Name: (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: O=C(Nc1cccc(F)c1)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C27H27FN4O3/c28-21-8-4-9-22(14-21)29-26(34)23(13-18-6-2-1-3-7-18)30-27(35)31-15-19-12-20(17-31)24-10-5-11-25(33)32(24)16-19/h1-11,14,19-20,23H,12-13,15-17H2,(H,29,34)(H,30,35)/t19-,20-,23-/m0/s1
• InChIKey: CSPVNYVYRVFENR-JTAQYXEDSA-N
• XLogP: 3.37
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	3.37
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-oxo-3-phenylpropan-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-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 163076046) is (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxo-3-phenylpropan-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-oxo-3-phenylpropan-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-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is O=C(Nc1cccc(F)c1)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.

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

The InChIKey is CSPVNYVYRVFENR-JTAQYXEDSA-N. The full InChI is InChI=1S/C27H27FN4O3/c28-21-8-4-9-22(14-21)29-26(34)23(13-18-6-2-1-3-7-18)30-27(35)31-15-19-12-20(17-31)24-10-5-11-25(33)32(24)16-19/h1-11,14,19-20,23H,12-13,15-17H2,(H,29,34)(H,30,35)/t19-,20-,23-/m0/s1.

What are the key properties of (1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxo-3-phenylpropan-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-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 3.37, 5 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-oxo-3-phenylpropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 163076046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).