4-[(2R,7S)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one

C29H28ClFN2O — CID 69436009

About 4-[(2R,7S)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one

4-[(2R,7S)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 69436009) has the molecular formula C29H28ClFN2O and a molecular weight of 475.01 g/mol. Its IUPAC name is 4-[(2R,7S)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: 4-[(2R,7S)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one
• PubChem CID: 69436009
• Molecular Formula: C29H28ClFN2O
• Molecular Weight: 475.01 g/mol
• Exact Mass: 474.19
• IUPAC Name: 4-[(2R,7S)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one
• SMILES: O=C(CCCN1CC[C@H]2[C@@H](C1)c1cc(-c3ccccc3Cl)cc3c1N2CC3)c1ccc(F)cc1
• InChI: InChI=1S/C29H28ClFN2O/c30-26-5-2-1-4-23(26)21-16-20-11-15-33-27-12-14-32(18-25(27)24(17-21)29(20)33)13-3-6-28(34)19-7-9-22(31)10-8-19/h1-2,4-5,7-10,16-17,25,27H,3,6,11-15,18H2/t25-,27-/m0/s1
• InChIKey: QPOLSBQBNCEKTO-BDYUSTAISA-N
• XLogP: 6.34
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.01
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,7S)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one?

The IUPAC name of 4-[(2R,7S)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one (CID 69436009) is 4-[(2R,7S)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one.

What is the SMILES notation for 4-[(2R,7S)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one?

The canonical SMILES for 4-[(2R,7S)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CC[C@H]2[C@@H](C1)c1cc(-c3ccccc3Cl)cc3c1N2CC3)c1ccc(F)cc1.

What is the InChIKey of 4-[(2R,7S)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one?

The InChIKey is QPOLSBQBNCEKTO-BDYUSTAISA-N. The full InChI is InChI=1S/C29H28ClFN2O/c30-26-5-2-1-4-23(26)21-16-20-11-15-33-27-12-14-32(18-25(27)24(17-21)29(20)33)13-3-6-28(34)19-7-9-22(31)10-8-19/h1-2,4-5,7-10,16-17,25,27H,3,6,11-15,18H2/t25-,27-/m0/s1.

What are the key properties of 4-[(2R,7S)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one?

4-[(2R,7S)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 475.01 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,7S)-13-(2-chlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-trien-4-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 69436009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).