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

C18H17ClFN5O2 — CID 138699520

IUPAC(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(C1)CN(c1ncc(F)cn1)C2)N1CCOc2cc(Cl)ccc21
InChIInChI=1S/C18H17ClFN5O2/c19-12-1-2-14-15(5-12)27-4-3-25(14)17(26)24-10-18(11-24)8-23(9-18)16-21-6-13(20)7-22-16/h1-2,5-7H,3-4,8-11H2
InChIKeyZAOYQSXVPRNZIW-UHFFFAOYSA-N
MW389.82 g/mol
LogP2.41
Rot. Bonds1

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

(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone (PubChem CID 138699520) has the molecular formula C18H17ClFN5O2 and a molecular weight of 389.82 g/mol. Its IUPAC name is (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
PubChem CID138699520
Molecular FormulaC18H17ClFN5O2
Molecular Weight389.82 g/mol
Exact Mass389.11
IUPAC Name(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(C1)CN(c1ncc(F)cn1)C2)N1CCOc2cc(Cl)ccc21
InChIInChI=1S/C18H17ClFN5O2/c19-12-1-2-14-15(5-12)27-4-3-25(14)17(26)24-10-18(11-24)8-23(9-18)16-21-6-13(20)7-22-16/h1-2,5-7H,3-4,8-11H2
InChIKeyZAOYQSXVPRNZIW-UHFFFAOYSA-N
XLogP2.41
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-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-(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-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-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-(difluoromethoxy)-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699419
(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
(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-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
CID 138699318
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 138460379
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone
CID 138460449
4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile
CID 138460504
(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

Frequently Asked Questions

What is the IUPAC name of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of (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) is (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(C1)CN(c1ncc(F)cn1)C2)N1CCOc2cc(Cl)ccc21.
What is the InChIKey of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is ZAOYQSXVPRNZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2/c19-12-1-2-14-15(5-12)27-4-3-25(14)17(26)24-10-18(11-24)8-23(9-18)16-21-6-13(20)7-22-16/h1-2,5-7H,3-4,8-11H2.
What are the key properties of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 389.82 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 138699520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).