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

C19H20ClN5O3 — CID 138460370

IUPAC(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESCOc1ccnc(N2CC3(CN(C(=O)N4CCOc5cc(Cl)ccc54)C3)C2)n1
InChIInChI=1S/C19H20ClN5O3/c1-27-16-4-5-21-17(22-16)23-9-19(10-23)11-24(12-19)18(26)25-6-7-28-15-8-13(20)2-3-14(15)25/h2-5,8H,6-7,9-12H2,1H3
InChIKeyBBQZVZJYUUABHC-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.28
Rot. Bonds2

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

(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone (PubChem CID 138460370) 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-(4-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-(4-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
PubChem CID138460370
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESCOc1ccnc(N2CC3(CN(C(=O)N4CCOc5cc(Cl)ccc54)C3)C2)n1
InChIInChI=1S/C19H20ClN5O3/c1-27-16-4-5-21-17(22-16)23-9-19(10-23)11-24(12-19)18(26)25-6-7-28-15-8-13(20)2-3-14(15)25/h2-5,8H,6-7,9-12H2,1H3
InChIKeyBBQZVZJYUUABHC-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-(4-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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-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-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
(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-[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)-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 138460379
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 138460448
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone
CID 126779738
(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)-[4-[5-(difluoromethoxy)-2-pyridinyl]piperazin-1-yl]methanone
CID 138460449

Frequently Asked Questions

What is the IUPAC name of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-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-(4-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone (CID 138460370) is (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-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-(4-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-(4-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone is COc1ccnc(N2CC3(CN(C(=O)N4CCOc5cc(Cl)ccc54)C3)C2)n1.
What is the InChIKey of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is BBQZVZJYUUABHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-27-16-4-5-21-17(22-16)23-9-19(10-23)11-24(12-19)18(26)25-6-7-28-15-8-13(20)2-3-14(15)25/h2-5,8H,6-7,9-12H2,1H3.
What are the key properties of (7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-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-(4-methoxypyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 138460370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).