7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one

C18H24N6O2 — CID 169375723

IUPAC7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCOc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2C1=O
InChIInChI=1S/C18H24N6O2/c1-23-9-10-26-14-6-5-12(11-13(14)15(23)25)24-17(20)21-16(19)22-18(24)7-3-2-4-8-18/h5-6,11H,2-4,7-10H2,1H3,(H4,19,20,21,22)
InChIKeyNPLJLRHHDHJLNA-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.26
Rot. Bonds1

About 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one

7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 169375723) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID169375723
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCOc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2C1=O
InChIInChI=1S/C18H24N6O2/c1-23-9-10-26-14-6-5-12(11-13(14)15(23)25)24-17(20)21-16(19)22-18(24)7-3-2-4-8-18/h5-6,11H,2-4,7-10H2,1H3,(H4,19,20,21,22)
InChIKeyNPLJLRHHDHJLNA-UHFFFAOYSA-N
XLogP1.26
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,2-dimethyl-3H-chromen-4-one
CID 169375778
4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
CID 169377651
6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3,3-trimethylindol-2-one
CID 169376401
2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one
CID 169376432
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-naphthalen-2-ylisoindole-1,3-dione
CID 169377026
5-(2,3-dihydro-1H-inden-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373872
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorobenzoic acid
CID 169373660
2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169376493
5-(4-methoxy-3-phenylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374737
7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one
CID 169377722

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one (CID 169375723) is 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one is CN1CCOc2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2C1=O.
What is the InChIKey of 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is NPLJLRHHDHJLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-23-9-10-26-14-6-5-12(11-13(14)15(23)25)24-17(20)21-16(19)22-18(24)7-3-2-4-8-18/h5-6,11H,2-4,7-10H2,1H3,(H4,19,20,21,22).
What are the key properties of 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?
7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 356.43 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 169375723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).