(5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine

C23H26ClN5O — CID 154638708

IUPAC(5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
SMILESCN[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C23H26ClN5O/c1-25-18-13-16-12-17(24)7-10-20(16)29-21(14-18)27-28-23(29)15-5-8-19(9-6-15)30-22-4-2-3-11-26-22/h2-4,7,10-12,15,18-19,25H,5-6,8-9,13-14H2,1H3/t15?,18-,19?/m0/s1
InChIKeyCJWQNPWTSUWKLO-OBONGRFPSA-N
MW423.95 g/mol
LogP4.11
Rot. Bonds4

About (5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine

(5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine (PubChem CID 154638708) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is (5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine.

Molecular Properties

Compound Name(5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
PubChem CID154638708
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name(5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
SMILESCN[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C23H26ClN5O/c1-25-18-13-16-12-17(24)7-10-20(16)29-21(14-18)27-28-23(29)15-5-8-19(9-6-15)30-22-4-2-3-11-26-22/h2-4,7,10-12,15,18-19,25H,5-6,8-9,13-14H2,1H3/t15?,18-,19?/m0/s1
InChIKeyCJWQNPWTSUWKLO-OBONGRFPSA-N
XLogP4.11
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
The IUPAC name of (5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine (CID 154638708) is (5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine.
What is the SMILES notation for (5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
The canonical SMILES for (5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine is CN[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1.
What is the InChIKey of (5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
The InChIKey is CJWQNPWTSUWKLO-OBONGRFPSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-25-18-13-16-12-17(24)7-10-20(16)29-21(14-18)27-28-23(29)15-5-8-19(9-6-15)30-22-4-2-3-11-26-22/h2-4,7,10-12,15,18-19,25H,5-6,8-9,13-14H2,1H3/t15?,18-,19?/m0/s1.
What are the key properties of (5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
(5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine has a molecular weight of 423.95 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-chloro-N-methyl-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine is sourced from PubChem (CID 154638708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).