(5S)-7,9-difluoro-2,2,4-trimethyl-5-[(1S)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline

C26H27F2NO — CID 24895096

About (5S)-7,9-difluoro-2,2,4-trimethyl-5-[(1S)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline

(5S)-7,9-difluoro-2,2,4-trimethyl-5-[(1S)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline (PubChem CID 24895096) has the molecular formula C26H27F2NO and a molecular weight of 407.50 g/mol. Its IUPAC name is (5S)-7,9-difluoro-2,2,4-trimethyl-5-[(1S)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline.

Molecular Properties

• Compound Name: (5S)-7,9-difluoro-2,2,4-trimethyl-5-[(1S)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline
• PubChem CID: 24895096
• Molecular Formula: C26H27F2NO
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.21
• IUPAC Name: (5S)-7,9-difluoro-2,2,4-trimethyl-5-[(1S)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline
• SMILES: CC1=C[C@@H]([C@@H]2Oc3c(F)cc(F)cc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)CCC1
• InChI: InChI=1S/C26H27F2NO/c1-14-6-5-7-16(10-14)24-23-18(19-11-17(27)12-20(28)25(19)30-24)8-9-21-22(23)15(2)13-26(3,4)29-21/h8-13,16,24,29H,5-7H2,1-4H3/t16-,24-/m0/s1
• InChIKey: NNEGFNICKYKFDF-FYSMJZIKSA-N
• XLogP: 7.42
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-7,9-difluoro-2,2,4-trimethyl-5-[(1S)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline?

The IUPAC name of (5S)-7,9-difluoro-2,2,4-trimethyl-5-[(1S)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline (CID 24895096) is (5S)-7,9-difluoro-2,2,4-trimethyl-5-[(1S)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline.

What is the SMILES notation for (5S)-7,9-difluoro-2,2,4-trimethyl-5-[(1S)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline?

The canonical SMILES for (5S)-7,9-difluoro-2,2,4-trimethyl-5-[(1S)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline is CC1=C[C@@H]([C@@H]2Oc3c(F)cc(F)cc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)CCC1.

What is the InChIKey of (5S)-7,9-difluoro-2,2,4-trimethyl-5-[(1S)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline?

The InChIKey is NNEGFNICKYKFDF-FYSMJZIKSA-N. The full InChI is InChI=1S/C26H27F2NO/c1-14-6-5-7-16(10-14)24-23-18(19-11-17(27)12-20(28)25(19)30-24)8-9-21-22(23)15(2)13-26(3,4)29-21/h8-13,16,24,29H,5-7H2,1-4H3/t16-,24-/m0/s1.

What are the key properties of (5S)-7,9-difluoro-2,2,4-trimethyl-5-[(1S)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline?

(5S)-7,9-difluoro-2,2,4-trimethyl-5-[(1S)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline has a molecular weight of 407.50 g/mol, XLogP of 7.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7,9-difluoro-2,2,4-trimethyl-5-[(1S)-3-methylcyclohex-2-en-1-yl]-1,5-dihydrochromeno[3,4-f]quinoline is sourced from PubChem (CID 24895096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).