(8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone

C20H21ClN4O2 — CID 138460386

IUPAC(8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
SMILESO=C(N1CC2(C1)CN(c1ccccn1)C2)N1CCCOc2cc(Cl)ccc21
InChIInChI=1S/C20H21ClN4O2/c21-15-5-6-16-17(10-15)27-9-3-8-25(16)19(26)24-13-20(14-24)11-23(12-20)18-4-1-2-7-22-18/h1-2,4-7,10H,3,8-9,11-14H2
InChIKeySTYBIDPFMZKFFJ-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.27
Rot. Bonds1

About (8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone

(8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone (PubChem CID 138460386) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is (8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone.

Molecular Properties

Compound Name(8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
PubChem CID138460386
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name(8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
SMILESO=C(N1CC2(C1)CN(c1ccccn1)C2)N1CCCOc2cc(Cl)ccc21
InChIInChI=1S/C20H21ClN4O2/c21-15-5-6-16-17(10-15)27-9-3-8-25(16)19(26)24-13-20(14-24)11-23(12-20)18-4-1-2-7-22-18/h1-2,4-7,10H,3,8-9,11-14H2
InChIKeySTYBIDPFMZKFFJ-UHFFFAOYSA-N
XLogP3.27
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone with MolForge

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Related Compounds

(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699359
(7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 138460458
[6-(5-bromopyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 138460288
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699520
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(3-methoxypyrazin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138460611
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699314
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138460370
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 138460448
(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-(6-pyrimidin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 138460315
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138460202
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(2-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699391
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone
CID 138460449

Frequently Asked Questions

What is the IUPAC name of (8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The IUPAC name of (8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone (CID 138460386) is (8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone.
What is the SMILES notation for (8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The canonical SMILES for (8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone is O=C(N1CC2(C1)CN(c1ccccn1)C2)N1CCCOc2cc(Cl)ccc21.
What is the InChIKey of (8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The InChIKey is STYBIDPFMZKFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c21-15-5-6-16-17(10-15)27-9-3-8-25(16)19(26)24-13-20(14-24)11-23(12-20)18-4-1-2-7-22-18/h1-2,4-7,10H,3,8-9,11-14H2.
What are the key properties of (8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?
(8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone has a molecular weight of 384.87 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone is sourced from PubChem (CID 138460386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).