N-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]cyclobutanamine;dihydrate;dihydrochloride

C30H38Cl2FN3O4 — CID 69236574

About N-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]cyclobutanamine;dihydrate;dihydrochloride

N-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]cyclobutanamine;dihydrate;dihydrochloride (PubChem CID 69236574) has the molecular formula C30H38Cl2FN3O4 and a molecular weight of 594.56 g/mol. Its IUPAC name is N-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]cyclobutanamine;dihydrate;dihydrochloride.

Molecular Properties

• Compound Name: N-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]cyclobutanamine;dihydrate;dihydrochloride
• PubChem CID: 69236574
• Molecular Formula: C30H38Cl2FN3O4
• Molecular Weight: 594.56 g/mol
• Exact Mass: 593.22
• IUPAC Name: N-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]cyclobutanamine;dihydrate;dihydrochloride
• SMILES: Cc1ccc2c3c(ccc2n1)OC[C@H](CN(C[C@@H]1CCc2[nH]c4ccc(F)cc4c2C1)C1CCC1)O3.Cl.Cl.O.O
• InChI: InChI=1S/C30H32FN3O2.2ClH.2H2O/c1-18-5-8-23-26(32-18)11-12-29-30(23)36-22(17-35-29)16-34(21-3-2-4-21)15-19-6-9-27-24(13-19)25-14-20(31)7-10-28(25)33-27;;;;/h5,7-8,10-12,14,19,21-22,33H,2-4,6,9,13,15-17H2,1H3;2*1H;2*1H2/t19-,22+;;;;/m1..../s1
• InChIKey: SPMILEZLFBGTCS-MNSDCMJYSA-N
• XLogP: 5.16
• TPSA: 113.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.56
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]cyclobutanamine;dihydrate;dihydrochloride?

The IUPAC name of N-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]cyclobutanamine;dihydrate;dihydrochloride (CID 69236574) is N-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]cyclobutanamine;dihydrate;dihydrochloride.

What is the SMILES notation for N-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]cyclobutanamine;dihydrate;dihydrochloride?

The canonical SMILES for N-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]cyclobutanamine;dihydrate;dihydrochloride is Cc1ccc2c3c(ccc2n1)OC[C@H](CN(C[C@@H]1CCc2[nH]c4ccc(F)cc4c2C1)C1CCC1)O3.Cl.Cl.O.O.

What is the InChIKey of N-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]cyclobutanamine;dihydrate;dihydrochloride?

The InChIKey is SPMILEZLFBGTCS-MNSDCMJYSA-N. The full InChI is InChI=1S/C30H32FN3O2.2ClH.2H2O/c1-18-5-8-23-26(32-18)11-12-29-30(23)36-22(17-35-29)16-34(21-3-2-4-21)15-19-6-9-27-24(13-19)25-14-20(31)7-10-28(25)33-27;;;;/h5,7-8,10-12,14,19,21-22,33H,2-4,6,9,13,15-17H2,1H3;2*1H;2*1H2/t19-,22+;;;;/m1..../s1.

What are the key properties of N-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]cyclobutanamine;dihydrate;dihydrochloride?

N-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]cyclobutanamine;dihydrate;dihydrochloride has a molecular weight of 594.56 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]cyclobutanamine;dihydrate;dihydrochloride is sourced from PubChem (CID 69236574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).