(1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C27H20FN3O3 — CID 98451971

About (1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

(1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 98451971) has the molecular formula C27H20FN3O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is (1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: (1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 98451971
• Molecular Formula: C27H20FN3O3
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.15
• IUPAC Name: (1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: O=C(Nc1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C27H20FN3O3/c28-19-12-6-7-13-20(19)31-26(33)21-22(27(31)34)24(25(32)29-17-9-2-1-3-10-17)30-15-14-16-8-4-5-11-18(16)23(21)30/h1-15,21-24H,(H,29,32)/t21-,22-,23+,24-/m0/s1
• InChIKey: ASURZQRPSMSXKP-XQUALCHDSA-N
• XLogP: 3.98
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The IUPAC name of (1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 98451971) is (1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

What is the SMILES notation for (1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The canonical SMILES for (1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is O=C(Nc1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12.

What is the InChIKey of (1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The InChIKey is ASURZQRPSMSXKP-XQUALCHDSA-N. The full InChI is InChI=1S/C27H20FN3O3/c28-19-12-6-7-13-20(19)31-26(33)21-22(27(31)34)24(25(32)29-17-9-2-1-3-10-17)30-15-14-16-8-4-5-11-18(16)23(21)30/h1-15,21-24H,(H,29,32)/t21-,22-,23+,24-/m0/s1.

What are the key properties of (1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

(1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12S,16S)-14-(2-fluorophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 98451971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).