1-[(3S)-6-fluoro-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methyl-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine

C28H30FN3O2 — CID 11996983

About 1-[(3S)-6-fluoro-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methyl-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine

1-[(3S)-6-fluoro-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methyl-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine (PubChem CID 11996983) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-[(3S)-6-fluoro-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methyl-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-[(3S)-6-fluoro-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methyl-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine
• PubChem CID: 11996983
• Molecular Formula: C28H30FN3O2
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.23
• IUPAC Name: 1-[(3S)-6-fluoro-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methyl-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine
• SMILES: Cc1ccc2c3c(ccc2n1)OC[C@H](CN(C)C[C@H]1CCc2c(c4cc(F)ccc4n2C)C1)O3
• InChI: InChI=1S/C28H30FN3O2/c1-17-4-7-21-24(30-17)8-11-27-28(21)34-20(16-33-27)15-31(2)14-18-5-9-25-22(12-18)23-13-19(29)6-10-26(23)32(25)3/h4,6-8,10-11,13,18,20H,5,9,12,14-16H2,1-3H3/t18-,20-/m0/s1
• InChIKey: WVWNXJYHXZFOCI-ICSRJNTNSA-N
• XLogP: 5.05
• TPSA: 39.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-6-fluoro-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methyl-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine?

The IUPAC name of 1-[(3S)-6-fluoro-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methyl-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine (CID 11996983) is 1-[(3S)-6-fluoro-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methyl-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine.

What is the SMILES notation for 1-[(3S)-6-fluoro-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methyl-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine?

The canonical SMILES for 1-[(3S)-6-fluoro-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methyl-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine is Cc1ccc2c3c(ccc2n1)OC[C@H](CN(C)C[C@H]1CCc2c(c4cc(F)ccc4n2C)C1)O3.

What is the InChIKey of 1-[(3S)-6-fluoro-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methyl-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine?

The InChIKey is WVWNXJYHXZFOCI-ICSRJNTNSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-17-4-7-21-24(30-17)8-11-27-28(21)34-20(16-33-27)15-31(2)14-18-5-9-25-22(12-18)23-13-19(29)6-10-26(23)32(25)3/h4,6-8,10-11,13,18,20H,5,9,12,14-16H2,1-3H3/t18-,20-/m0/s1.

What are the key properties of 1-[(3S)-6-fluoro-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methyl-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine?

1-[(3S)-6-fluoro-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methyl-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine has a molecular weight of 459.57 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-6-fluoro-9-methyl-1,2,3,4-tetrahydrocarbazol-3-yl]-N-methyl-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine is sourced from PubChem (CID 11996983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).