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

C27H28FN3O2 — CID 11996356

IUPAC2-[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]ethanamine
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](CNCC[C@@H]1CCc2[nH]c4ccc(F)cc4c2C1)O3
InChIInChI=1S/C27H28FN3O2/c1-16-2-5-20-23(30-16)8-9-26-27(20)33-19(15-32-26)14-29-11-10-17-3-6-24-21(12-17)22-13-18(28)4-7-25(22)31-24/h2,4-5,7-9,13,17,19,29,31H,3,6,10-12,14-15H2,1H3/t17-,19-/m0/s1
InChIKeyMSWLDLDVYADSGW-HKUYNNGSSA-N
MW445.54 g/mol
LogP5.09
Rot. Bonds5

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

2-[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]ethanamine (PubChem CID 11996356) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]ethanamine
PubChem CID11996356
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name2-[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]ethanamine
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](CNCC[C@@H]1CCc2[nH]c4ccc(F)cc4c2C1)O3
InChIInChI=1S/C27H28FN3O2/c1-16-2-5-20-23(30-16)8-9-26-27(20)33-19(15-32-26)14-29-11-10-17-3-6-24-21(12-17)22-13-18(28)4-7-25(22)31-24/h2,4-5,7-9,13,17,19,29,31H,3,6,10-12,14-15H2,1H3/t17-,19-/m0/s1
InChIKeyMSWLDLDVYADSGW-HKUYNNGSSA-N
XLogP5.09
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]ethanamine?
The IUPAC name of 2-[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]ethanamine (CID 11996356) is 2-[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]ethanamine?
The canonical SMILES for 2-[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]ethanamine is Cc1ccc2c3c(ccc2n1)OC[C@H](CNCC[C@@H]1CCc2[nH]c4ccc(F)cc4c2C1)O3.
What is the InChIKey of 2-[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]ethanamine?
The InChIKey is MSWLDLDVYADSGW-HKUYNNGSSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-16-2-5-20-23(30-16)8-9-26-27(20)33-19(15-32-26)14-29-11-10-17-3-6-24-21(12-17)22-13-18(28)4-7-25(22)31-24/h2,4-5,7-9,13,17,19,29,31H,3,6,10-12,14-15H2,1H3/t17-,19-/m0/s1.
What are the key properties of 2-[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]ethanamine?
2-[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]ethanamine has a molecular weight of 445.54 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]ethanamine is sourced from PubChem (CID 11996356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).