3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

C19H18N4O2 — CID 71926365

IUPAC3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1Cn1cncn1)N1CCOc2ccccc2C1
InChIInChI=1S/C19H18N4O2/c24-19(22-9-10-25-18-8-4-2-6-16(18)11-22)17-7-3-1-5-15(17)12-23-14-20-13-21-23/h1-8,13-14H,9-12H2
InChIKeyRKPAYIAYUDRJHN-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.36
Rot. Bonds3

About 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 71926365) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID71926365
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1Cn1cncn1)N1CCOc2ccccc2C1
InChIInChI=1S/C19H18N4O2/c24-19(22-9-10-25-18-8-4-2-6-16(18)11-22)17-7-3-1-5-15(17)12-23-14-20-13-21-23/h1-8,13-14H,9-12H2
InChIKeyRKPAYIAYUDRJHN-UHFFFAOYSA-N
XLogP2.36
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3,4,5-tetrahydro-2-benzazepin-2-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 166191718
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
(6R,11S,13E)-9-[2-(1,2,4-triazol-1-ylmethyl)benzoyl]-2-oxa-5,9-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
CID 110063460
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 71998751
(4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 81241112
[4-(1-aminoethyl)piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone;hydrochloride
CID 119520428
[2-(4-fluoro-3-methylphenyl)morpholin-4-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 126787424
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone
CID 81235633
[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 46968592
(4-pyridin-3-yloxypiperidin-1-yl)-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 46957220
(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150401
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 104929654

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 71926365) is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is O=C(c1ccccc1Cn1cncn1)N1CCOc2ccccc2C1.
What is the InChIKey of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is RKPAYIAYUDRJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-19(22-9-10-25-18-8-4-2-6-16(18)11-22)17-7-3-1-5-15(17)12-23-14-20-13-21-23/h1-8,13-14H,9-12H2.
What are the key properties of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 334.38 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 71926365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).