(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

C20H22ClN5O2 — CID 138699391

IUPAC(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
SMILESCc1nccc(N2CC3(CN(C(=O)N4c5ccc(Cl)cc5OCC4C)C3)C2)n1
InChIInChI=1S/C20H22ClN5O2/c1-13-8-28-17-7-15(21)3-4-16(17)26(13)19(27)25-11-20(12-25)9-24(10-20)18-5-6-22-14(2)23-18/h3-7,13H,8-12H2,1-2H3
InChIKeySNNCRLGZWGBPJN-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.97
Rot. Bonds1

About (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

(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 (PubChem CID 138699391) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138699391
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name(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
SMILESCc1nccc(N2CC3(CN(C(=O)N4c5ccc(Cl)cc5OCC4C)C3)C2)n1
InChIInChI=1S/C20H22ClN5O2/c1-13-8-28-17-7-15(21)3-4-16(17)26(13)19(27)25-11-20(12-25)9-24(10-20)18-5-6-22-14(2)23-18/h3-7,13H,8-12H2,1-2H3
InChIKeySNNCRLGZWGBPJN-UHFFFAOYSA-N
XLogP2.97
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nccc(N2CC3(CN(C(=O)N4c5ccc(Cl)cc5OCC4C)C3)C2)n1.
What is the InChIKey of (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?
The InChIKey is SNNCRLGZWGBPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-13-8-28-17-7-15(21)3-4-16(17)26(13)19(27)25-11-20(12-25)9-24(10-20)18-5-6-22-14(2)23-18/h3-7,13H,8-12H2,1-2H3.
What are the key properties of (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?
(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 has a molecular weight of 399.88 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138699391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).