(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone

C20H27N5O4 — CID 28854239

IUPAC(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone
SMILESCOc1cccc2c1OCCCN(C(=O)c1cn(CCN3CCOCC3)nn1)C2
InChIInChI=1S/C20H27N5O4/c1-27-18-5-2-4-16-14-24(6-3-11-29-19(16)18)20(26)17-15-25(22-21-17)8-7-23-9-12-28-13-10-23/h2,4-5,15H,3,6-14H2,1H3
InChIKeyQBAVSBBEJXPIDN-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.04
Rot. Bonds5

About (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone

(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone (PubChem CID 28854239) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone
PubChem CID28854239
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone
SMILESCOc1cccc2c1OCCCN(C(=O)c1cn(CCN3CCOCC3)nn1)C2
InChIInChI=1S/C20H27N5O4/c1-27-18-5-2-4-16-14-24(6-3-11-29-19(16)18)20(26)17-15-25(22-21-17)8-7-23-9-12-28-13-10-23/h2,4-5,15H,3,6-14H2,1H3
InChIKeyQBAVSBBEJXPIDN-UHFFFAOYSA-N
XLogP1.04
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

1-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)phenyl]ethanone
CID 77091655
(2R)-2-amino-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-4-methylpentan-1-one
CID 56878940
10-methoxy-N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxamide
CID 126426430
[1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 56711000
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 77083454
1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 29082618
2,3-dihydro-1-benzofuran-2-yl-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 77084904
(3-fluoroimidazo[1,2-a]pyridin-2-yl)-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 72883472
3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 72925186
1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 77090071
(7-fluoro-2-methylquinolin-4-yl)-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 70713851
2,5-dihydro-1H-pyrrol-2-yl-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 122564327

Frequently Asked Questions

What is the IUPAC name of (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone?
The IUPAC name of (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone (CID 28854239) is (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone.
What is the SMILES notation for (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone?
The canonical SMILES for (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone is COc1cccc2c1OCCCN(C(=O)c1cn(CCN3CCOCC3)nn1)C2.
What is the InChIKey of (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone?
The InChIKey is QBAVSBBEJXPIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-27-18-5-2-4-16-14-24(6-3-11-29-19(16)18)20(26)17-15-25(22-21-17)8-7-23-9-12-28-13-10-23/h2,4-5,15H,3,6-14H2,1H3.
What are the key properties of (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone?
(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone has a molecular weight of 401.47 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-[1-(2-morpholin-4-ylethyl)triazol-4-yl]methanone is sourced from PubChem (CID 28854239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).