(1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C30H38F3N3O — CID 130330712

IUPAC(1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCCCCC3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C30H38F3N3O/c1-20-16-23-22-10-6-7-11-26(22)34-28(23)29(36(20)19-30(2,3)33)27-24(31)17-21(18-25(27)32)37-15-14-35-12-8-4-5-9-13-35/h6-7,10-11,17-18,20,29,34H,4-5,8-9,12-16,19H2,1-3H3/t20-,29-/m1/s1
InChIKeyZABGMNXZOBLHSN-ACSYHNTCSA-N
MW513.65 g/mol
LogP6.78
Rot. Bonds7

About (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 130330712) has the molecular formula C30H38F3N3O and a molecular weight of 513.65 g/mol. Its IUPAC name is (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID130330712
Molecular FormulaC30H38F3N3O
Molecular Weight513.65 g/mol
Exact Mass513.30
IUPAC Name(1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCCCCC3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C30H38F3N3O/c1-20-16-23-22-10-6-7-11-26(22)34-28(23)29(36(20)19-30(2,3)33)27-24(31)17-21(18-25(27)32)37-15-14-35-12-8-4-5-9-13-35/h6-7,10-11,17-18,20,29,34H,4-5,8-9,12-16,19H2,1-3H3/t20-,29-/m1/s1
InChIKeyZABGMNXZOBLHSN-ACSYHNTCSA-N
XLogP6.78
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 130330712) is (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCCCCC3)cc2F)N1CC(C)(C)F.
What is the InChIKey of (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is ZABGMNXZOBLHSN-ACSYHNTCSA-N. The full InChI is InChI=1S/C30H38F3N3O/c1-20-16-23-22-10-6-7-11-26(22)34-28(23)29(36(20)19-30(2,3)33)27-24(31)17-21(18-25(27)32)37-15-14-35-12-8-4-5-9-13-35/h6-7,10-11,17-18,20,29,34H,4-5,8-9,12-16,19H2,1-3H3/t20-,29-/m1/s1.
What are the key properties of (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 513.65 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[4-[2-(azepan-1-yl)ethoxy]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 130330712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).