3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol

C22H23ClN2O2 — CID 71255121

IUPAC3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol
SMILESOCC(O)Cc1cc(N2CCCc3ccccc3C2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H23ClN2O2/c23-18-7-8-21-20(12-18)17(10-19(27)14-26)11-22(24-21)25-9-3-6-15-4-1-2-5-16(15)13-25/h1-2,4-5,7-8,11-12,19,26-27H,3,6,9-10,13-14H2
InChIKeyLXCOHVABBPWTMZ-UHFFFAOYSA-N
MW382.89 g/mol
LogP3.74
Rot. Bonds4

About 3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol

3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol (PubChem CID 71255121) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol
PubChem CID71255121
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol
SMILESOCC(O)Cc1cc(N2CCCc3ccccc3C2)nc2ccc(Cl)cc12
InChIInChI=1S/C22H23ClN2O2/c23-18-7-8-21-20(12-18)17(10-19(27)14-26)11-22(24-21)25-9-3-6-15-4-1-2-5-16(15)13-25/h1-2,4-5,7-8,11-12,19,26-27H,3,6,9-10,13-14H2
InChIKeyLXCOHVABBPWTMZ-UHFFFAOYSA-N
XLogP3.74
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol?
The IUPAC name of 3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol (CID 71255121) is 3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol.
What is the SMILES notation for 3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol?
The canonical SMILES for 3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol is OCC(O)Cc1cc(N2CCCc3ccccc3C2)nc2ccc(Cl)cc12.
What is the InChIKey of 3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol?
The InChIKey is LXCOHVABBPWTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c23-18-7-8-21-20(12-18)17(10-19(27)14-26)11-22(24-21)25-9-3-6-15-4-1-2-5-16(15)13-25/h1-2,4-5,7-8,11-12,19,26-27H,3,6,9-10,13-14H2.
What are the key properties of 3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol?
3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol has a molecular weight of 382.89 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]propane-1,2-diol is sourced from PubChem (CID 71255121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).