N-benzyl-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

C19H18N4O2 — CID 11336573

IUPACN-benzyl-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2
InChIInChI=1S/C19H18N4O2/c1-24-15-7-8-16-14(9-15)11-20-17-18(22-12-23-19(17)25-16)21-10-13-5-3-2-4-6-13/h2-9,12,20H,10-11H2,1H3,(H,21,22,23)
InChIKeyGTJIBRAODDVZRM-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.82
Rot. Bonds4

About N-benzyl-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

N-benzyl-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11336573) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-benzyl-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-benzyl-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11336573
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC NameN-benzyl-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2
InChIInChI=1S/C19H18N4O2/c1-24-15-7-8-16-14(9-15)11-20-17-18(22-12-23-19(17)25-16)21-10-13-5-3-2-4-6-13/h2-9,12,20H,10-11H2,1H3,(H,21,22,23)
InChIKeyGTJIBRAODDVZRM-UHFFFAOYSA-N
XLogP3.82
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-benzyl-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11336573) is N-benzyl-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-benzyl-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-benzyl-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is COc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2.
What is the InChIKey of N-benzyl-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is GTJIBRAODDVZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-24-15-7-8-16-14(9-15)11-20-17-18(22-12-23-19(17)25-16)21-10-13-5-3-2-4-6-13/h2-9,12,20H,10-11H2,1H3,(H,21,22,23).
What are the key properties of N-benzyl-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-benzyl-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 334.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11336573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).