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

C28H32ClN5O3 — CID 154638711

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

N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]oxane-4-carboxamide (PubChem CID 154638711) has the molecular formula C28H32ClN5O3 and a molecular weight of 522.05 g/mol. Its IUPAC name is N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]oxane-4-carboxamide
• PubChem CID: 154638711
• Molecular Formula: C28H32ClN5O3
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.22
• IUPAC Name: N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]oxane-4-carboxamide
• SMILES: O=C(N[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1)C1CCOCC1
• InChI: InChI=1S/C28H32ClN5O3/c29-21-6-9-24-20(15-21)16-22(31-28(35)19-10-13-36-14-11-19)17-25-32-33-27(34(24)25)18-4-7-23(8-5-18)37-26-3-1-2-12-30-26/h1-3,6,9,12,15,18-19,22-23H,4-5,7-8,10-11,13-14,16-17H2,(H,31,35)/t18?,22-,23?/m0/s1
• InChIKey: CBYUFSBGZMLUSN-PHBIXPCASA-N
• XLogP: 4.43
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]oxane-4-carboxamide (CID 154638711) is N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]oxane-4-carboxamide.

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

The canonical SMILES for N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]oxane-4-carboxamide is O=C(N[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1)C1CCOCC1.

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

The InChIKey is CBYUFSBGZMLUSN-PHBIXPCASA-N. The full InChI is InChI=1S/C28H32ClN5O3/c29-21-6-9-24-20(15-21)16-22(31-28(35)19-10-13-36-14-11-19)17-25-32-33-27(34(24)25)18-4-7-23(8-5-18)37-26-3-1-2-12-30-26/h1-3,6,9,12,15,18-19,22-23H,4-5,7-8,10-11,13-14,16-17H2,(H,31,35)/t18?,22-,23?/m0/s1.

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

N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]oxane-4-carboxamide has a molecular weight of 522.05 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]oxane-4-carboxamide is sourced from PubChem (CID 154638711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).