3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone

C16H17N3O2 — CID 81235633

IUPAC3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone
SMILESCNc1ccncc1C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C16H17N3O2/c1-17-14-6-7-18-10-13(14)16(20)19-8-9-21-15-5-3-2-4-12(15)11-19/h2-7,10H,8-9,11H2,1H3,(H,17,18)
InChIKeyNJSYPJTXHQXPAW-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.16
Rot. Bonds2

About 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone

3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone (PubChem CID 81235633) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone
PubChem CID81235633
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone
SMILESCNc1ccncc1C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C16H17N3O2/c1-17-14-6-7-18-10-13(14)16(20)19-8-9-21-15-5-3-2-4-12(15)11-19/h2-7,10H,8-9,11H2,1H3,(H,17,18)
InChIKeyNJSYPJTXHQXPAW-UHFFFAOYSA-N
XLogP2.16
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 81241112
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
(5-amino-2-methyl-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61218384
(2-bromo-4-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 103764332
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-methylphenyl)methanone
CID 79781770
(2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150253
(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150401
(5-bromo-2-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 62954264
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 104929654
(4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61220289
(4-chloro-2-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150659
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 71926365

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone (CID 81235633) is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone is CNc1ccncc1C(=O)N1CCOc2ccccc2C1.
What is the InChIKey of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone?
The InChIKey is NJSYPJTXHQXPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-17-14-6-7-18-10-13(14)16(20)19-8-9-21-15-5-3-2-4-12(15)11-19/h2-7,10H,8-9,11H2,1H3,(H,17,18).
What are the key properties of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone?
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone has a molecular weight of 283.33 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 81235633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).