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

C25H29FN4O3 — CID 7164733

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

(1R,9R)-5-(cyclohexanecarbonylamino)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 7164733) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is (1R,9R)-5-(cyclohexanecarbonylamino)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9R)-5-(cyclohexanecarbonylamino)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 7164733
• Molecular Formula: C25H29FN4O3
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.22
• IUPAC Name: (1R,9R)-5-(cyclohexanecarbonylamino)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Nc2ccc(F)cc2)C1)C1CCCCC1
• InChI: InChI=1S/C25H29FN4O3/c26-19-6-8-20(9-7-19)27-25(33)29-13-16-12-18(15-29)22-11-10-21(24(32)30(22)14-16)28-23(31)17-4-2-1-3-5-17/h6-11,16-18H,1-5,12-15H2,(H,27,33)(H,28,31)/t16-,18+/m0/s1
• InChIKey: HUQHVNGXGUANDQ-FUHWJXTLSA-N
• XLogP: 4.16
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1R,9R)-5-(cyclohexanecarbonylamino)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 7164733) is (1R,9R)-5-(cyclohexanecarbonylamino)-N-(4-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-(cyclohexanecarbonylamino)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for (1R,9R)-5-(cyclohexanecarbonylamino)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Nc2ccc(F)cc2)C1)C1CCCCC1.

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

The InChIKey is HUQHVNGXGUANDQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H29FN4O3/c26-19-6-8-20(9-7-19)27-25(33)29-13-16-12-18(15-29)22-11-10-21(24(32)30(22)14-16)28-23(31)17-4-2-1-3-5-17/h6-11,16-18H,1-5,12-15H2,(H,27,33)(H,28,31)/t16-,18+/m0/s1.

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

(1R,9R)-5-(cyclohexanecarbonylamino)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-5-(cyclohexanecarbonylamino)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 7164733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).