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

C19H20ClN5O3 — CID 138699314

IUPAC(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESCOc1cnc(N2CC3(CN(C(=O)N4CCOc5cc(Cl)ccc54)C3)C2)nc1
InChIInChI=1S/C19H20ClN5O3/c1-27-14-7-21-17(22-8-14)23-9-19(10-23)11-24(12-19)18(26)25-4-5-28-16-6-13(20)2-3-15(16)25/h2-3,6-8H,4-5,9-12H2,1H3
InChIKeyPQVGDFPOXGRQAS-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.28
Rot. Bonds2

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

(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone (PubChem CID 138699314) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-methoxypyrimidin-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-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
PubChem CID138699314
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESCOc1cnc(N2CC3(CN(C(=O)N4CCOc5cc(Cl)ccc54)C3)C2)nc1
InChIInChI=1S/C19H20ClN5O3/c1-27-14-7-21-17(22-8-14)23-9-19(10-23)11-24(12-19)18(26)25-4-5-28-16-6-13(20)2-3-15(16)25/h2-3,6-8H,4-5,9-12H2,1H3
InChIKeyPQVGDFPOXGRQAS-UHFFFAOYSA-N
XLogP2.28
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-methoxypyrimidin-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-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-(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-(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)-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 138460379
(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
[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-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699359
(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)-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 138460448
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone
CID 138460449
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrrolo[3,2-b]pyridin-6-yl)piperazin-1-yl]methanone
CID 138460609
6-[4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 138460592

Frequently Asked Questions

What is the IUPAC name of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-methoxypyrimidin-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-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone (CID 138699314) is (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-methoxypyrimidin-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-methoxypyrimidin-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-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone is COc1cnc(N2CC3(CN(C(=O)N4CCOc5cc(Cl)ccc54)C3)C2)nc1.
What is the InChIKey of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is PQVGDFPOXGRQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-27-14-7-21-17(22-8-14)23-9-19(10-23)11-24(12-19)18(26)25-4-5-28-16-6-13(20)2-3-15(16)25/h2-3,6-8H,4-5,9-12H2,1H3.
What are the key properties of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 401.85 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 138699314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).