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

C27H33N5O3 — CID 154638672

IUPACtert-butyl N-[1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1Cc2ccccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C27H33N5O3/c1-27(2,3)35-26(33)29-20-16-19-8-4-5-9-22(19)32-23(17-20)30-31-25(32)18-11-13-21(14-12-18)34-24-10-6-7-15-28-24/h4-10,15,18,20-21H,11-14,16-17H2,1-3H3,(H,29,33)
InChIKeyRZOOUZJKBQPWPK-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.76
Rot. Bonds4

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

tert-butyl N-[1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]carbamate (PubChem CID 154638672) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl N-[1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]carbamate
PubChem CID154638672
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Nametert-butyl N-[1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1Cc2ccccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C27H33N5O3/c1-27(2,3)35-26(33)29-20-16-19-8-4-5-9-22(19)32-23(17-20)30-31-25(32)18-11-13-21(14-12-18)34-24-10-6-7-15-28-24/h4-10,15,18,20-21H,11-14,16-17H2,1-3H3,(H,29,33)
InChIKeyRZOOUZJKBQPWPK-UHFFFAOYSA-N
XLogP4.76
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]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
N-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide
CID 154638739
5-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 154638583
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
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
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
(5S)-8-chloro-N-(2,2-dimethylpropyl)-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
CID 154638656
(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
1-(4-pyridin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1]benzazepin-5-imine
CID 172793470
8-methoxy-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine;hydrochloride
CID 154638621
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 N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate
CID 91230280

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]carbamate is CC(C)(C)OC(=O)NC1Cc2ccccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1.
What is the InChIKey of tert-butyl N-[1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]carbamate?
The InChIKey is RZOOUZJKBQPWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-27(2,3)35-26(33)29-20-16-19-8-4-5-9-22(19)32-23(17-20)30-31-25(32)18-11-13-21(14-12-18)34-24-10-6-7-15-28-24/h4-10,15,18,20-21H,11-14,16-17H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl N-[1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]carbamate?
tert-butyl N-[1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]carbamate has a molecular weight of 475.59 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]carbamate is sourced from PubChem (CID 154638672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).