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

C27H30ClN5O2 — CID 154638627

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

N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]cyclobutanecarboxamide (PubChem CID 154638627) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]cyclobutanecarboxamide
• PubChem CID: 154638627
• Molecular Formula: C27H30ClN5O2
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.21
• IUPAC Name: N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]cyclobutanecarboxamide
• SMILES: O=C(N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1)C1CCC1
• InChI: InChI=1S/C27H30ClN5O2/c28-20-9-12-23-19(14-20)15-21(30-27(34)18-4-3-5-18)16-24-31-32-26(33(23)24)17-7-10-22(11-8-17)35-25-6-1-2-13-29-25/h1-2,6,9,12-14,17-18,21-22H,3-5,7-8,10-11,15-16H2,(H,30,34)/t17?,21-,22?/m1/s1
• InChIKey: CVHRXYLMMQXTQB-PDRFFQIWSA-N
• XLogP: 4.80
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]cyclobutanecarboxamide?

The IUPAC name of N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]cyclobutanecarboxamide (CID 154638627) is N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]cyclobutanecarboxamide.

What is the SMILES notation for N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]cyclobutanecarboxamide?

The canonical SMILES for N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]cyclobutanecarboxamide is O=C(N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1)C1CCC1.

What is the InChIKey of N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]cyclobutanecarboxamide?

The InChIKey is CVHRXYLMMQXTQB-PDRFFQIWSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c28-20-9-12-23-19(14-20)15-21(30-27(34)18-4-3-5-18)16-24-31-32-26(33(23)24)17-7-10-22(11-8-17)35-25-6-1-2-13-29-25/h1-2,6,9,12-14,17-18,21-22H,3-5,7-8,10-11,15-16H2,(H,30,34)/t17?,21-,22?/m1/s1.

What are the key properties of N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]cyclobutanecarboxamide?

N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]cyclobutanecarboxamide has a molecular weight of 492.02 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]cyclobutanecarboxamide is sourced from PubChem (CID 154638627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).