tert-butyl N-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]carbamate

C28H34ClN5O3 — CID 154638508

IUPACtert-butyl N-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C28H34ClN5O3/c1-28(2,3)37-27(35)31-17-18-14-20-16-21(29)9-12-23(20)34-24(15-18)32-33-26(34)19-7-10-22(11-8-19)36-25-6-4-5-13-30-25/h4-6,9,12-13,16,18-19,22H,7-8,10-11,14-15,17H2,1-3H3,(H,31,35)
InChIKeyVKJPKPLZFARCIJ-UHFFFAOYSA-N
MW524.07 g/mol
LogP5.66
Rot. Bonds5

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

tert-butyl N-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]carbamate (PubChem CID 154638508) has the molecular formula C28H34ClN5O3 and a molecular weight of 524.07 g/mol. Its IUPAC name is tert-butyl N-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]carbamate
PubChem CID154638508
Molecular FormulaC28H34ClN5O3
Molecular Weight524.07 g/mol
Exact Mass523.24
IUPAC Nametert-butyl N-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C28H34ClN5O3/c1-28(2,3)37-27(35)31-17-18-14-20-16-21(29)9-12-23(20)34-24(15-18)32-33-26(34)19-7-10-22(11-8-19)36-25-6-4-5-13-30-25/h4-6,9,12-13,16,18-19,22H,7-8,10-11,14-15,17H2,1-3H3,(H,31,35)
InChIKeyVKJPKPLZFARCIJ-UHFFFAOYSA-N
XLogP5.66
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.07
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide
CID 154638676
(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
N-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2-hydroxyacetamide
CID 154638679
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
[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl] 2-(dimethylamino)acetate
CID 154638718
4-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]morpholine
CID 147976596
(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
CID 154638512
N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-1-methylpiperidine-4-carboxamide
CID 154638728
tert-butyl N-[1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]carbamate
CID 154638672
8-fluoro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
CID 154638620
tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 46235353
5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 154638583

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]carbamate (CID 154638508) is tert-butyl N-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1.
What is the InChIKey of tert-butyl N-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]carbamate?
The InChIKey is VKJPKPLZFARCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O3/c1-28(2,3)37-27(35)31-17-18-14-20-16-21(29)9-12-23(20)34-24(15-18)32-33-26(34)19-7-10-22(11-8-19)36-25-6-4-5-13-30-25/h4-6,9,12-13,16,18-19,22H,7-8,10-11,14-15,17H2,1-3H3,(H,31,35).
What are the key properties of tert-butyl N-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]carbamate?
tert-butyl N-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]carbamate has a molecular weight of 524.07 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methyl]carbamate is sourced from PubChem (CID 154638508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).