N-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine

C18H13ClN4O — CID 947522

IUPACN-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESClc1ccc2c(c1)C=Nc1c(NCc3ccccc3)ncnc1O2
InChIInChI=1S/C18H13ClN4O/c19-14-6-7-15-13(8-14)10-20-16-17(22-11-23-18(16)24-15)21-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,21,22,23)
InChIKeySDWKRCWWPOLYID-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.60
Rot. Bonds3

About N-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine

N-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 947522) has the molecular formula C18H13ClN4O and a molecular weight of 336.78 g/mol. Its IUPAC name is N-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID947522
Molecular FormulaC18H13ClN4O
Molecular Weight336.78 g/mol
Exact Mass336.08
IUPAC NameN-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESClc1ccc2c(c1)C=Nc1c(NCc3ccccc3)ncnc1O2
InChIInChI=1S/C18H13ClN4O/c19-14-6-7-15-13(8-14)10-20-16-17(22-11-23-18(16)24-15)21-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,21,22,23)
InChIKeySDWKRCWWPOLYID-UHFFFAOYSA-N
XLogP4.60
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 947522) is N-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine is Clc1ccc2c(c1)C=Nc1c(NCc3ccccc3)ncnc1O2.
What is the InChIKey of N-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is SDWKRCWWPOLYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O/c19-14-6-7-15-13(8-14)10-20-16-17(22-11-23-18(16)24-15)21-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,21,22,23).
What are the key properties of N-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 336.78 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-chloropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 947522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).