2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C20H16N4O3 — CID 59852249

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc4c(c3)OCCO4)nc2-c2ccccc2N1
InChIInChI=1S/C20H16N4O3/c25-18-9-12-11-21-20(24-19(12)14-3-1-2-4-15(14)23-18)22-13-5-6-16-17(10-13)27-8-7-26-16/h1-6,10-11H,7-9H2,(H,23,25)(H,21,22,24)
InChIKeyXEQNTUPAXPXSMM-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.15
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59852249) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59852249
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc4c(c3)OCCO4)nc2-c2ccccc2N1
InChIInChI=1S/C20H16N4O3/c25-18-9-12-11-21-20(24-19(12)14-3-1-2-4-15(14)23-18)22-13-5-6-16-17(10-13)27-8-7-26-16/h1-6,10-11H,7-9H2,(H,23,25)(H,21,22,24)
InChIKeyXEQNTUPAXPXSMM-UHFFFAOYSA-N
XLogP3.15
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one with MolForge

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Related Compounds

2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 45379491
2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851961
2-(3-ethenoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 158241259
4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-phenylbenzenesulfonamide
CID 59851837
N,N-diethyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851084
2-[4-(1,3-dihydroisoindol-2-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852180
2-[4-(azetidin-1-ylsulfonyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852245
2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851951
2-(4-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 45379608
N-(furan-2-ylmethyl)-N-methyl-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59851701
4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(thiophen-2-ylmethyl)benzamide
CID 59851987
[3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium
CID 163921033

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59852249) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(Nc3ccc4c(c3)OCCO4)nc2-c2ccccc2N1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is XEQNTUPAXPXSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c25-18-9-12-11-21-20(24-19(12)14-3-1-2-4-15(14)23-18)22-13-5-6-16-17(10-13)27-8-7-26-16/h1-6,10-11H,7-9H2,(H,23,25)(H,21,22,24).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 360.37 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59852249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).