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

C21H23ClN4O2 — CID 138460202

IUPAC(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESCc1ccnc(N2CC3(CN(C(=O)N4c5ccc(Cl)cc5OCC4C)C3)C2)c1
InChIInChI=1S/C21H23ClN4O2/c1-14-5-6-23-19(7-14)24-10-21(11-24)12-25(13-21)20(27)26-15(2)9-28-18-8-16(22)3-4-17(18)26/h3-8,15H,9-13H2,1-2H3
InChIKeyIVDGKSJFIFDOGZ-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.57
Rot. Bonds1

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

(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone (PubChem CID 138460202) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methyl-2-pyridinyl)-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-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
PubChem CID138460202
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
SMILESCc1ccnc(N2CC3(CN(C(=O)N4c5ccc(Cl)cc5OCC4C)C3)C2)c1
InChIInChI=1S/C21H23ClN4O2/c1-14-5-6-23-19(7-14)24-10-21(11-24)12-25(13-21)20(27)26-15(2)9-28-18-8-16(22)3-4-17(18)26/h3-8,15H,9-13H2,1-2H3
InChIKeyIVDGKSJFIFDOGZ-UHFFFAOYSA-N
XLogP3.57
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methyl-2-pyridinyl)-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-(4-methyl-2-pyridinyl)-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-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone (CID 138460202) is (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methyl-2-pyridinyl)-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-(4-methyl-2-pyridinyl)-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-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone is Cc1ccnc(N2CC3(CN(C(=O)N4c5ccc(Cl)cc5OCC4C)C3)C2)c1.
What is the InChIKey of (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is IVDGKSJFIFDOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-14-5-6-23-19(7-14)24-10-21(11-24)12-25(13-21)20(27)26-15(2)9-28-18-8-16(22)3-4-17(18)26/h3-8,15H,9-13H2,1-2H3.
What are the key properties of (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone?
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 398.89 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 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-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 138460202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).