(1R,9S)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride

C24H31Cl2FN4O2 — CID 172912317

About (1R,9S)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride

(1R,9S)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride (PubChem CID 172912317) has the molecular formula C24H31Cl2FN4O2 and a molecular weight of 497.44 g/mol. Its IUPAC name is (1R,9S)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (1R,9S)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
• PubChem CID: 172912317
• Molecular Formula: C24H31Cl2FN4O2
• Molecular Weight: 497.44 g/mol
• Exact Mass: 496.18
• IUPAC Name: (1R,9S)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
• SMILES: Cl.Cl.O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
• InChI: InChI=1S/C24H29FN4O2.2ClH/c25-19-3-1-16(2-4-19)14-28-9-7-20(8-10-28)27-23(30)21-5-6-22-18-11-17(12-26-13-18)15-29(22)24(21)31;;/h1-6,17-18,20,26H,7-15H2,(H,27,30);2*1H/t17-,18+;;/m0../s1
• InChIKey: LXXXJUGAVDMZEH-OAMYOWMRSA-N
• XLogP: 2.93
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.44
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,9S)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride (CID 172912317) is (1R,9S)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride.

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

The canonical SMILES for (1R,9S)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride is Cl.Cl.O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.

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

The InChIKey is LXXXJUGAVDMZEH-OAMYOWMRSA-N. The full InChI is InChI=1S/C24H29FN4O2.2ClH/c25-19-3-1-16(2-4-19)14-28-9-7-20(8-10-28)27-23(30)21-5-6-22-18-11-17(12-26-13-18)15-29(22)24(21)31;;/h1-6,17-18,20,26H,7-15H2,(H,27,30);2*1H/t17-,18+;;/m0../s1.

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

(1R,9S)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride has a molecular weight of 497.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride is sourced from PubChem (CID 172912317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).