1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[(3R)-3-(hydroxymethyl)piperazin-1-yl]propan-2-ol

C35H35F3N4O3 — CID 154630696

IUPAC1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[(3R)-3-(hydroxymethyl)piperazin-1-yl]propan-2-ol
SMILESOC[C@H]1CN(CC(O)COC(Cn2c3ccccc3c3cc(F)ccc32)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCN1
InChIInChI=1S/C35H35F3N4O3/c36-22-5-8-33-29(13-22)28-3-1-2-4-32(28)41(33)18-27(45-21-26(44)17-40-12-11-39-25(16-40)20-43)19-42-34-9-6-23(37)14-30(34)31-15-24(38)7-10-35(31)42/h1-10,13-15,25-27,39,43-44H,11-12,16-21H2/t25-,26?,27?/m1/s1
InChIKeyALSZGKAVBJCXAK-FKDZAPPDSA-N
MW616.68 g/mol
LogP5.03
Rot. Bonds10

About 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[(3R)-3-(hydroxymethyl)piperazin-1-yl]propan-2-ol

1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[(3R)-3-(hydroxymethyl)piperazin-1-yl]propan-2-ol (PubChem CID 154630696) has the molecular formula C35H35F3N4O3 and a molecular weight of 616.68 g/mol. Its IUPAC name is 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[(3R)-3-(hydroxymethyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[(3R)-3-(hydroxymethyl)piperazin-1-yl]propan-2-ol
PubChem CID154630696
Molecular FormulaC35H35F3N4O3
Molecular Weight616.68 g/mol
Exact Mass616.27
IUPAC Name1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[(3R)-3-(hydroxymethyl)piperazin-1-yl]propan-2-ol
SMILESOC[C@H]1CN(CC(O)COC(Cn2c3ccccc3c3cc(F)ccc32)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCN1
InChIInChI=1S/C35H35F3N4O3/c36-22-5-8-33-29(13-22)28-3-1-2-4-32(28)41(33)18-27(45-21-26(44)17-40-12-11-39-25(16-40)20-43)19-42-34-9-6-23(37)14-30(34)31-15-24(38)7-10-35(31)42/h1-10,13-15,25-27,39,43-44H,11-12,16-21H2/t25-,26?,27?/m1/s1
InChIKeyALSZGKAVBJCXAK-FKDZAPPDSA-N
XLogP5.03
TPSA74.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[(3R)-3-(hydroxymethyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[(3R)-3-(hydroxymethyl)piperazin-1-yl]propan-2-ol (CID 154630696) is 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[(3R)-3-(hydroxymethyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[(3R)-3-(hydroxymethyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[(3R)-3-(hydroxymethyl)piperazin-1-yl]propan-2-ol is OC[C@H]1CN(CC(O)COC(Cn2c3ccccc3c3cc(F)ccc32)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCN1.
What is the InChIKey of 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[(3R)-3-(hydroxymethyl)piperazin-1-yl]propan-2-ol?
The InChIKey is ALSZGKAVBJCXAK-FKDZAPPDSA-N. The full InChI is InChI=1S/C35H35F3N4O3/c36-22-5-8-33-29(13-22)28-3-1-2-4-32(28)41(33)18-27(45-21-26(44)17-40-12-11-39-25(16-40)20-43)19-42-34-9-6-23(37)14-30(34)31-15-24(38)7-10-35(31)42/h1-10,13-15,25-27,39,43-44H,11-12,16-21H2/t25-,26?,27?/m1/s1.
What are the key properties of 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[(3R)-3-(hydroxymethyl)piperazin-1-yl]propan-2-ol?
1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[(3R)-3-(hydroxymethyl)piperazin-1-yl]propan-2-ol has a molecular weight of 616.68 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-3-[(3R)-3-(hydroxymethyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 154630696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).