(1R,9R)-5-(1-benzothiophen-2-yl)-N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C26H22FN3O2S — CID 11911968

About (1R,9R)-5-(1-benzothiophen-2-yl)-N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9R)-5-(1-benzothiophen-2-yl)-N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 11911968) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is (1R,9R)-5-(1-benzothiophen-2-yl)-N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9R)-5-(1-benzothiophen-2-yl)-N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 11911968
• Molecular Formula: C26H22FN3O2S
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.14
• IUPAC Name: (1R,9R)-5-(1-benzothiophen-2-yl)-N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: O=C(Nc1cccc(F)c1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cc4ccccc4s3)c(=O)n1C2
• InChI: InChI=1S/C26H22FN3O2S/c27-19-5-3-6-20(12-19)28-26(32)29-13-16-10-18(15-29)22-9-8-21(25(31)30(22)14-16)24-11-17-4-1-2-7-23(17)33-24/h1-9,11-12,16,18H,10,13-15H2,(H,28,32)/t16-,18+/m0/s1
• InChIKey: KZSUTGVECIVYOD-FUHWJXTLSA-N
• XLogP: 5.52
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-5-(1-benzothiophen-2-yl)-N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of (1R,9R)-5-(1-benzothiophen-2-yl)-N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 11911968) is (1R,9R)-5-(1-benzothiophen-2-yl)-N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1R,9R)-5-(1-benzothiophen-2-yl)-N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for (1R,9R)-5-(1-benzothiophen-2-yl)-N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is O=C(Nc1cccc(F)c1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cc4ccccc4s3)c(=O)n1C2.

What is the InChIKey of (1R,9R)-5-(1-benzothiophen-2-yl)-N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is KZSUTGVECIVYOD-FUHWJXTLSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c27-19-5-3-6-20(12-19)28-26(32)29-13-16-10-18(15-29)22-9-8-21(25(31)30(22)14-16)24-11-17-4-1-2-7-23(17)33-24/h1-9,11-12,16,18H,10,13-15H2,(H,28,32)/t16-,18+/m0/s1.

What are the key properties of (1R,9R)-5-(1-benzothiophen-2-yl)-N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

(1R,9R)-5-(1-benzothiophen-2-yl)-N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-5-(1-benzothiophen-2-yl)-N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 11911968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).