3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea

C25H29ClN6O2 — CID 154638701

IUPAC3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C25H29ClN6O2/c1-31(2)25(33)28-19-14-17-13-18(26)8-11-21(17)32-22(15-19)29-30-24(32)16-6-9-20(10-7-16)34-23-5-3-4-12-27-23/h3-5,8,11-13,16,19-20H,6-7,9-10,14-15H2,1-2H3,(H,28,33)
InChIKeyHNJLKJNKEKPBLF-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.16
Rot. Bonds4

About 3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea

3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea (PubChem CID 154638701) has the molecular formula C25H29ClN6O2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea
PubChem CID154638701
Molecular FormulaC25H29ClN6O2
Molecular Weight481.00 g/mol
Exact Mass480.20
IUPAC Name3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C25H29ClN6O2/c1-31(2)25(33)28-19-14-17-13-18(26)8-11-21(17)32-22(15-19)29-30-24(32)16-6-9-20(10-7-16)34-23-5-3-4-12-27-23/h3-5,8,11-13,16,19-20H,6-7,9-10,14-15H2,1-2H3,(H,28,33)
InChIKeyHNJLKJNKEKPBLF-UHFFFAOYSA-N
XLogP4.16
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea?
The IUPAC name of 3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea (CID 154638701) is 3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea is CN(C)C(=O)NC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1.
What is the InChIKey of 3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea?
The InChIKey is HNJLKJNKEKPBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2/c1-31(2)25(33)28-19-14-17-13-18(26)8-11-21(17)32-22(15-19)29-30-24(32)16-6-9-20(10-7-16)34-23-5-3-4-12-27-23/h3-5,8,11-13,16,19-20H,6-7,9-10,14-15H2,1-2H3,(H,28,33).
What are the key properties of 3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea?
3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea has a molecular weight of 481.00 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1,1-dimethylurea is sourced from PubChem (CID 154638701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).