(5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone

C20H26N4O2 — CID 126784234

IUPAC(5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone
SMILESCC1(Cn2cc(C(=O)N3CCCC(C)(C)c4ccccc43)nn2)COC1
InChIInChI=1S/C20H26N4O2/c1-19(2)9-6-10-24(17-8-5-4-7-15(17)19)18(25)16-11-23(22-21-16)12-20(3)13-26-14-20/h4-5,7-8,11H,6,9-10,12-14H2,1-3H3
InChIKeyHLVMOEDDCYTNLQ-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.03
Rot. Bonds3

About (5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone

(5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone (PubChem CID 126784234) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name(5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone
PubChem CID126784234
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone
SMILESCC1(Cn2cc(C(=O)N3CCCC(C)(C)c4ccccc43)nn2)COC1
InChIInChI=1S/C20H26N4O2/c1-19(2)9-6-10-24(17-8-5-4-7-15(17)19)18(25)16-11-23(22-21-16)12-20(3)13-26-14-20/h4-5,7-8,11H,6,9-10,12-14H2,1-3H3
InChIKeyHLVMOEDDCYTNLQ-UHFFFAOYSA-N
XLogP3.03
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone?
The IUPAC name of (5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone (CID 126784234) is (5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone.
What is the SMILES notation for (5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone?
The canonical SMILES for (5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone is CC1(Cn2cc(C(=O)N3CCCC(C)(C)c4ccccc43)nn2)COC1.
What is the InChIKey of (5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone?
The InChIKey is HLVMOEDDCYTNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-19(2)9-6-10-24(17-8-5-4-7-15(17)19)18(25)16-11-23(22-21-16)12-20(3)13-26-14-20/h4-5,7-8,11H,6,9-10,12-14H2,1-3H3.
What are the key properties of (5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone?
(5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone has a molecular weight of 354.45 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-1-yl)-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]methanone is sourced from PubChem (CID 126784234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).