1'-(azetidin-1-yl)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]

C25H27FN2O — CID 67127364

IUPAC1'-(azetidin-1-yl)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]
SMILESFc1cccc(C2(N3CCC3)CCC3(CC2)OCCc2c3[nH]c3ccccc23)c1
InChIInChI=1S/C25H27FN2O/c26-19-6-3-5-18(17-19)24(28-14-4-15-28)10-12-25(13-11-24)23-21(9-16-29-25)20-7-1-2-8-22(20)27-23/h1-3,5-8,17,27H,4,9-16H2
InChIKeyGHLNZJNTCTXKGD-UHFFFAOYSA-N
MW390.50 g/mol
LogP5.25
Rot. Bonds2

About 1'-(azetidin-1-yl)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]

1'-(azetidin-1-yl)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane] (PubChem CID 67127364) has the molecular formula C25H27FN2O and a molecular weight of 390.50 g/mol. Its IUPAC name is 1'-(azetidin-1-yl)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane].

Molecular Properties

Compound Name1'-(azetidin-1-yl)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]
PubChem CID67127364
Molecular FormulaC25H27FN2O
Molecular Weight390.50 g/mol
Exact Mass390.21
IUPAC Name1'-(azetidin-1-yl)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]
SMILESFc1cccc(C2(N3CCC3)CCC3(CC2)OCCc2c3[nH]c3ccccc23)c1
InChIInChI=1S/C25H27FN2O/c26-19-6-3-5-18(17-19)24(28-14-4-15-28)10-12-25(13-11-24)23-21(9-16-29-25)20-7-1-2-8-22(20)27-23/h1-3,5-8,17,27H,4,9-16H2
InChIKeyGHLNZJNTCTXKGD-UHFFFAOYSA-N
XLogP5.25
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-(azetidin-1-yl)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]?
The IUPAC name of 1'-(azetidin-1-yl)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane] (CID 67127364) is 1'-(azetidin-1-yl)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane].
What is the SMILES notation for 1'-(azetidin-1-yl)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]?
The canonical SMILES for 1'-(azetidin-1-yl)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane] is Fc1cccc(C2(N3CCC3)CCC3(CC2)OCCc2c3[nH]c3ccccc23)c1.
What is the InChIKey of 1'-(azetidin-1-yl)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]?
The InChIKey is GHLNZJNTCTXKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O/c26-19-6-3-5-18(17-19)24(28-14-4-15-28)10-12-25(13-11-24)23-21(9-16-29-25)20-7-1-2-8-22(20)27-23/h1-3,5-8,17,27H,4,9-16H2.
What are the key properties of 1'-(azetidin-1-yl)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]?
1'-(azetidin-1-yl)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane] has a molecular weight of 390.50 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(azetidin-1-yl)-1'-(3-fluorophenyl)spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane] is sourced from PubChem (CID 67127364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).