N-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

C18H14ClFN4O — CID 11337241

IUPACN-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESFc1ccc2c(c1)CNc1c(NCc3ccc(Cl)cc3)ncnc1O2
InChIInChI=1S/C18H14ClFN4O/c19-13-3-1-11(2-4-13)8-22-17-16-18(24-10-23-17)25-15-6-5-14(20)7-12(15)9-21-16/h1-7,10,21H,8-9H2,(H,22,23,24)
InChIKeyKBHSEEQXUHXEAZ-UHFFFAOYSA-N
MW356.79 g/mol
LogP4.60
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine

N-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11337241) has the molecular formula C18H14ClFN4O and a molecular weight of 356.79 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11337241
Molecular FormulaC18H14ClFN4O
Molecular Weight356.79 g/mol
Exact Mass356.08
IUPAC NameN-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESFc1ccc2c(c1)CNc1c(NCc3ccc(Cl)cc3)ncnc1O2
InChIInChI=1S/C18H14ClFN4O/c19-13-3-1-11(2-4-13)8-22-17-16-18(24-10-23-17)25-15-6-5-14(20)7-12(15)9-21-16/h1-7,10,21H,8-9H2,(H,22,23,24)
InChIKeyKBHSEEQXUHXEAZ-UHFFFAOYSA-N
XLogP4.60
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11337241) is N-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is Fc1ccc2c(c1)CNc1c(NCc3ccc(Cl)cc3)ncnc1O2.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is KBHSEEQXUHXEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O/c19-13-3-1-11(2-4-13)8-22-17-16-18(24-10-23-17)25-15-6-5-14(20)7-12(15)9-21-16/h1-7,10,21H,8-9H2,(H,22,23,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 356.79 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-8-fluoro-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11337241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).