(2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C26H28F2N6O — CID 68601566

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCCN(c2ccc3ccccc3n2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C26H28F2N6O/c1-19(26(35,16-34-18-29-17-30-34)22-9-8-21(27)15-23(22)28)32-11-4-12-33(14-13-32)25-10-7-20-5-2-3-6-24(20)31-25/h2-3,5-10,15,17-19,35H,4,11-14,16H2,1H3/t19-,26-/m1/s1
InChIKeyPKHWUQIEHHGNHV-NIYFSFCBSA-N
MW478.55 g/mol
LogP3.59
Rot. Bonds6

About (2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 68601566) has the molecular formula C26H28F2N6O and a molecular weight of 478.55 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID68601566
Molecular FormulaC26H28F2N6O
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCCN(c2ccc3ccccc3n2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C26H28F2N6O/c1-19(26(35,16-34-18-29-17-30-34)22-9-8-21(27)15-23(22)28)32-11-4-12-33(14-13-32)25-10-7-20-5-2-3-6-24(20)31-25/h2-3,5-10,15,17-19,35H,4,11-14,16H2,1H3/t19-,26-/m1/s1
InChIKeyPKHWUQIEHHGNHV-NIYFSFCBSA-N
XLogP3.59
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 68601566) is (2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCCN(c2ccc3ccccc3n2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is PKHWUQIEHHGNHV-NIYFSFCBSA-N. The full InChI is InChI=1S/C26H28F2N6O/c1-19(26(35,16-34-18-29-17-30-34)22-9-8-21(27)15-23(22)28)32-11-4-12-33(14-13-32)25-10-7-20-5-2-3-6-24(20)31-25/h2-3,5-10,15,17-19,35H,4,11-14,16H2,1H3/t19-,26-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 478.55 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-(4-quinolin-2-yl-1,4-diazepan-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 68601566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).