(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone

C18H21ClN4O2 — CID 42510330

IUPAC(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone
SMILESO=C(c1cn(C2CCCCC2)nn1)N1CCOc2ccc(Cl)cc2C1
InChIInChI=1S/C18H21ClN4O2/c19-14-6-7-17-13(10-14)11-22(8-9-25-17)18(24)16-12-23(21-20-16)15-4-2-1-3-5-15/h6-7,10,12,15H,1-5,8-9,11H2
InChIKeyYLZPLRHWFSQXPN-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.47
Rot. Bonds2

About (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone

(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone (PubChem CID 42510330) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone
PubChem CID42510330
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone
SMILESO=C(c1cn(C2CCCCC2)nn1)N1CCOc2ccc(Cl)cc2C1
InChIInChI=1S/C18H21ClN4O2/c19-14-6-7-17-13(10-14)11-22(8-9-25-17)18(24)16-12-23(21-20-16)15-4-2-1-3-5-15/h6-7,10,12,15H,1-5,8-9,11H2
InChIKeyYLZPLRHWFSQXPN-UHFFFAOYSA-N
XLogP3.47
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone with MolForge

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Related Compounds

[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-cycloheptyltriazol-4-yl)methanone
CID 42357046
(1-cyclohexyltriazol-4-yl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 56912845
[1-(1-cycloheptylpiperidin-4-yl)triazol-4-yl]-piperidin-1-ylmethanone
CID 26318869
(1-cyclohexyltriazol-4-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 45191024
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-[(3S)-piperidin-3-yl]phenyl]methanone
CID 97198449
(4-chloro-2-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150659
4-(1-cyclohexyltriazole-4-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
CID 42357884
5-chloro-3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]-1H-indole-2-carboxamide
CID 42540416
ethyl 4-(1-cyclohexyltriazole-4-carbonyl)piperazine-1-carboxylate
CID 42342593
[1-(4-aminocyclohexyl)triazol-4-yl]-(17-oxa-9,14-diazatricyclo[16.3.1.04,9]docosa-1(22),18,20-trien-14-yl)methanone;dihydrochloride
CID 154922804
[1-(1-cyclopentylpiperidin-3-yl)triazol-4-yl]-piperidin-1-ylmethanone
CID 45215437
1-[1-(3-chlorobenzoyl)piperidin-4-yl]-N-cyclopentyltriazole-4-carboxamide
CID 26361027

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone?
The IUPAC name of (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone (CID 42510330) is (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone.
What is the SMILES notation for (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone?
The canonical SMILES for (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone is O=C(c1cn(C2CCCCC2)nn1)N1CCOc2ccc(Cl)cc2C1.
What is the InChIKey of (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone?
The InChIKey is YLZPLRHWFSQXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c19-14-6-7-17-13(10-14)11-22(8-9-25-17)18(24)16-12-23(21-20-16)15-4-2-1-3-5-15/h6-7,10,12,15H,1-5,8-9,11H2.
What are the key properties of (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone?
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone has a molecular weight of 360.85 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(1-cyclohexyltriazol-4-yl)methanone is sourced from PubChem (CID 42510330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).