3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine

C17H21ClN4O — CID 138032089

IUPAC3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
SMILESCC1(C)CN(Cc2nnc3n2CCOCC3)c2cccc(Cl)c21
InChIInChI=1S/C17H21ClN4O/c1-17(2)11-21(13-5-3-4-12(18)16(13)17)10-15-20-19-14-6-8-23-9-7-22(14)15/h3-5H,6-11H2,1-2H3
InChIKeyTWAMMPGPDQQVHT-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.80
Rot. Bonds2

About 3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine

3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine (PubChem CID 138032089) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine.

Molecular Properties

Compound Name3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
PubChem CID138032089
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
SMILESCC1(C)CN(Cc2nnc3n2CCOCC3)c2cccc(Cl)c21
InChIInChI=1S/C17H21ClN4O/c1-17(2)11-21(13-5-3-4-12(18)16(13)17)10-15-20-19-14-6-8-23-9-7-22(14)15/h3-5H,6-11H2,1-2H3
InChIKeyTWAMMPGPDQQVHT-UHFFFAOYSA-N
XLogP2.80
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide
CID 167955813
N,N-dimethyl-1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-yl)methanamine
CID 157016475
1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
CID 138015942
N-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide
CID 138013741
1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine
CID 138012809
3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
CID 154801740
2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide
CID 138012981
1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
CID 138016075
3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 56873192
1-[2-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 138032105
4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine
CID 157017945
1-(2-chloro-6-morpholin-4-ylphenyl)butan-2-amine
CID 55234857

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The IUPAC name of 3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine (CID 138032089) is 3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine.
What is the SMILES notation for 3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The canonical SMILES for 3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine is CC1(C)CN(Cc2nnc3n2CCOCC3)c2cccc(Cl)c21.
What is the InChIKey of 3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The InChIKey is TWAMMPGPDQQVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-17(2)11-21(13-5-3-4-12(18)16(13)17)10-15-20-19-14-6-8-23-9-7-22(14)15/h3-5H,6-11H2,1-2H3.
What are the key properties of 3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine has a molecular weight of 332.84 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine is sourced from PubChem (CID 138032089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).