6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-oxa-6-azaspiro[3.3]heptane

C27H30F3N3O — CID 166633837

IUPAC6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC4(COC4)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C27H30F3N3O/c1-16-8-19-18-6-4-5-7-22(18)31-24(19)25(33(16)11-26(2,3)30)23-20(28)9-17(10-21(23)29)32-12-27(13-32)14-34-15-27/h4-7,9-10,16,25,31H,8,11-15H2,1-3H3/t16-,25-/m1/s1
InChIKeyOSUWIBXDDWIQCO-PUAOIOHZSA-N
MW469.55 g/mol
LogP5.37
Rot. Bonds4

About 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-oxa-6-azaspiro[3.3]heptane

6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 166633837) has the molecular formula C27H30F3N3O and a molecular weight of 469.55 g/mol. Its IUPAC name is 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID166633837
Molecular FormulaC27H30F3N3O
Molecular Weight469.55 g/mol
Exact Mass469.23
IUPAC Name6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC4(COC4)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C27H30F3N3O/c1-16-8-19-18-6-4-5-7-22(18)31-24(19)25(33(16)11-26(2,3)30)23-20(28)9-17(10-21(23)29)32-12-27(13-32)14-34-15-27/h4-7,9-10,16,25,31H,8,11-15H2,1-3H3/t16-,25-/m1/s1
InChIKeyOSUWIBXDDWIQCO-PUAOIOHZSA-N
XLogP5.37
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-oxa-6-azaspiro[3.3]heptane (CID 166633837) is 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-oxa-6-azaspiro[3.3]heptane is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC4(COC4)C3)cc2F)N1CC(C)(C)F.
What is the InChIKey of 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is OSUWIBXDDWIQCO-PUAOIOHZSA-N. The full InChI is InChI=1S/C27H30F3N3O/c1-16-8-19-18-6-4-5-7-22(18)31-24(19)25(33(16)11-26(2,3)30)23-20(28)9-17(10-21(23)29)32-12-27(13-32)14-34-15-27/h4-7,9-10,16,25,31H,8,11-15H2,1-3H3/t16-,25-/m1/s1.
What are the key properties of 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-oxa-6-azaspiro[3.3]heptane?
6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 469.55 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 166633837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).