(4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

C15H15N3O2 — CID 81241112

IUPAC(4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESNc1ccncc1C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C15H15N3O2/c16-13-5-6-17-9-12(13)15(19)18-7-8-20-14-4-2-1-3-11(14)10-18/h1-6,9H,7-8,10H2,(H2,16,17)
InChIKeyYTRILDYEVBPILM-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.70
Rot. Bonds1

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

(4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 81241112) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is (4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID81241112
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name(4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESNc1ccncc1C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C15H15N3O2/c16-13-5-6-17-9-12(13)15(19)18-7-8-20-14-4-2-1-3-11(14)10-18/h1-6,9H,7-8,10H2,(H2,16,17)
InChIKeyYTRILDYEVBPILM-UHFFFAOYSA-N
XLogP1.70
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[4-(methylamino)-3-pyridinyl]methanone
CID 81235633
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
(4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61220289
(5-bromo-2-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 62954264
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridin-3-amine
CID 63189288
(2-bromo-4-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 103764332
(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-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 113226277
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 104929654
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-methylphenyl)methanone
CID 79781770

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of (4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 81241112) is (4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for (4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for (4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is Nc1ccncc1C(=O)N1CCOc2ccccc2C1.
What is the InChIKey of (4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is YTRILDYEVBPILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c16-13-5-6-17-9-12(13)15(19)18-7-8-20-14-4-2-1-3-11(14)10-18/h1-6,9H,7-8,10H2,(H2,16,17).
What are the key properties of (4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
(4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 269.30 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 81241112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).