(5R)-10-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol

C23H26N4O2 — CID 166630801

IUPAC(5R)-10-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol
SMILESCc1cccc2c1-n1c(nnc1C1CCC(Oc3ccccn3)CC1)C[C@H](O)C2
InChIInChI=1S/C23H26N4O2/c1-15-5-4-6-17-13-18(28)14-20-25-26-23(27(20)22(15)17)16-8-10-19(11-9-16)29-21-7-2-3-12-24-21/h2-7,12,16,18-19,28H,8-11,13-14H2,1H3/t16?,18-,19?/m1/s1
InChIKeyCBGRZEFEOOMVFN-CUYAVPTFSA-N
MW390.49 g/mol
LogP3.54
Rot. Bonds3

About (5R)-10-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol

(5R)-10-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol (PubChem CID 166630801) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (5R)-10-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol.

Molecular Properties

Compound Name(5R)-10-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol
PubChem CID166630801
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(5R)-10-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol
SMILESCc1cccc2c1-n1c(nnc1C1CCC(Oc3ccccn3)CC1)C[C@H](O)C2
InChIInChI=1S/C23H26N4O2/c1-15-5-4-6-17-13-18(28)14-20-25-26-23(27(20)22(15)17)16-8-10-19(11-9-16)29-21-7-2-3-12-24-21/h2-7,12,16,18-19,28H,8-11,13-14H2,1H3/t16?,18-,19?/m1/s1
InChIKeyCBGRZEFEOOMVFN-CUYAVPTFSA-N
XLogP3.54
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-10-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol?
The IUPAC name of (5R)-10-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol (CID 166630801) is (5R)-10-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol.
What is the SMILES notation for (5R)-10-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol?
The canonical SMILES for (5R)-10-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol is Cc1cccc2c1-n1c(nnc1C1CCC(Oc3ccccn3)CC1)C[C@H](O)C2.
What is the InChIKey of (5R)-10-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol?
The InChIKey is CBGRZEFEOOMVFN-CUYAVPTFSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-15-5-4-6-17-13-18(28)14-20-25-26-23(27(20)22(15)17)16-8-10-19(11-9-16)29-21-7-2-3-12-24-21/h2-7,12,16,18-19,28H,8-11,13-14H2,1H3/t16?,18-,19?/m1/s1.
What are the key properties of (5R)-10-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol?
(5R)-10-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol has a molecular weight of 390.49 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-10-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol is sourced from PubChem (CID 166630801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).