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

C18H15ClN4O — CID 11267760

IUPACN-[(4-chlorophenyl)methyl]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESClc1ccc(CNc2ncnc3c2NCc2ccccc2O3)cc1
InChIInChI=1S/C18H15ClN4O/c19-14-7-5-12(6-8-14)9-21-17-16-18(23-11-22-17)24-15-4-2-1-3-13(15)10-20-16/h1-8,11,20H,9-10H2,(H,21,22,23)
InChIKeyGISMLUGRTCFYTM-UHFFFAOYSA-N
MW338.80 g/mol
LogP4.46
Rot. Bonds3

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

N-[(4-chlorophenyl)methyl]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 11267760) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID11267760
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC NameN-[(4-chlorophenyl)methyl]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESClc1ccc(CNc2ncnc3c2NCc2ccccc2O3)cc1
InChIInChI=1S/C18H15ClN4O/c19-14-7-5-12(6-8-14)9-21-17-16-18(23-11-22-17)24-15-4-2-1-3-13(15)10-20-16/h1-8,11,20H,9-10H2,(H,21,22,23)
InChIKeyGISMLUGRTCFYTM-UHFFFAOYSA-N
XLogP4.46
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 54.46
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]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 11267760) is N-[(4-chlorophenyl)methyl]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is Clc1ccc(CNc2ncnc3c2NCc2ccccc2O3)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is GISMLUGRTCFYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c19-14-7-5-12(6-8-14)9-21-17-16-18(23-11-22-17)24-15-4-2-1-3-13(15)10-20-16/h1-8,11,20H,9-10H2,(H,21,22,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-[(4-chlorophenyl)methyl]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 338.80 g/mol, XLogP of 4.46, 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]-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 11267760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).