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

C20H21ClN4O2 — CID 138460458

IUPAC(7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
SMILESO=C(N1CC2(C1)CN(c1ccccn1)C2)N1CCOCc2cc(Cl)ccc21
InChIInChI=1S/C20H21ClN4O2/c21-16-4-5-17-15(9-16)10-27-8-7-25(17)19(26)24-13-20(14-24)11-23(12-20)18-3-1-2-6-22-18/h1-6,9H,7-8,10-14H2
InChIKeyPYBZSDBINLIFMN-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.01
Rot. Bonds1

About (7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone

(7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone (PubChem CID 138460458) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is (7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone.

Molecular Properties

Compound Name(7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
PubChem CID138460458
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name(7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
SMILESO=C(N1CC2(C1)CN(c1ccccn1)C2)N1CCOCc2cc(Cl)ccc21
InChIInChI=1S/C20H21ClN4O2/c21-16-4-5-17-15(9-16)10-27-8-7-25(17)19(26)24-13-20(14-24)11-23(12-20)18-3-1-2-6-22-18/h1-6,9H,7-8,10-14H2
InChIKeyPYBZSDBINLIFMN-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone with MolForge

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Related Compounds

(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
(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
[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-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-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
[(5S)-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyrrolidin-1-ylmethanone
CID 97385023
(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)-[6-(5-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699314
[6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone
CID 167390016
[(2S)-butan-2-yl] 8-chloro-1-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 167389927
N-(5-chloro-2-morpholin-4-ylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 3536832

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The IUPAC name of (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) is (7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone.
What is the SMILES notation for (7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The canonical SMILES for (7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone is O=C(N1CC2(C1)CN(c1ccccn1)C2)N1CCOCc2cc(Cl)ccc21.
What is the InChIKey of (7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The InChIKey is PYBZSDBINLIFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c21-16-4-5-17-15(9-16)10-27-8-7-25(17)19(26)24-13-20(14-24)11-23(12-20)18-3-1-2-6-22-18/h1-6,9H,7-8,10-14H2.
What are the key properties of (7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone?
(7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-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 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone is sourced from PubChem (CID 138460458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).