(3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

C21H21N3O3 — CID 171145098

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1Cc2cc(-c3cccnc3)ccc2OCC1C
InChIInChI=1S/C21H21N3O3/c1-13-12-26-19-7-6-16(17-5-4-8-22-10-17)9-18(19)11-24(13)21(25)20-14(2)23-27-15(20)3/h4-10,13H,11-12H2,1-3H3
InChIKeyTUWDHSOIMQUGCV-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.78
Rot. Bonds2

About (3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

(3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 171145098) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID171145098
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1Cc2cc(-c3cccnc3)ccc2OCC1C
InChIInChI=1S/C21H21N3O3/c1-13-12-26-19-7-6-16(17-5-4-8-22-10-17)9-18(19)11-24(13)21(25)20-14(2)23-27-15(20)3/h4-10,13H,11-12H2,1-3H3
InChIKeyTUWDHSOIMQUGCV-UHFFFAOYSA-N
XLogP3.78
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-fluoro-2-pyridinyl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 171145085
(3-fluoro-2-pyridinyl)-(3-methyl-7-pyrimidin-5-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 171144919
(3S)-3-methyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 172909041
2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120976569
3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide
CID 89214030
2-methoxy-1-[10-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 133072572
3,5-dimethyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 8892667
(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2H-triazol-4-yl)methanone
CID 139001619
2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 172815998
[(1S)-1-(1,3-oxazol-5-yl)-5-pyridin-3-yl-1,3-dihydroisoindol-2-yl]-pyridazin-4-ylmethanone
CID 97406341
(3,5-dimethyl-1,2-oxazol-4-yl)-(14-fluoro-2,7-dioxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl)methanone
CID 175658167
1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 172756929

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 171145098) is (3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is Cc1noc(C)c1C(=O)N1Cc2cc(-c3cccnc3)ccc2OCC1C.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is TUWDHSOIMQUGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-12-26-19-7-6-16(17-5-4-8-22-10-17)9-18(19)11-24(13)21(25)20-14(2)23-27-15(20)3/h4-10,13H,11-12H2,1-3H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 363.42 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 171145098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).