N-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine

C26H29BrFN5O4 — CID 142993572

IUPACN-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1cc2c(cc1OCCCN1CCOCC1)CN(F)c1c(Nc3cc(Br)ccc3C)ncnc1O2
InChIInChI=1S/C26H29BrFN5O4/c1-17-4-5-19(27)13-20(17)31-25-24-26(30-16-29-25)37-21-14-22(34-2)23(12-18(21)15-33(24)28)36-9-3-6-32-7-10-35-11-8-32/h4-5,12-14,16H,3,6-11,15H2,1-2H3,(H,29,30,31)
InChIKeySEVQODWMSXTJHM-UHFFFAOYSA-N
MW574.45 g/mol
LogP5.40
Rot. Bonds8

About N-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine

N-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine (PubChem CID 142993572) has the molecular formula C26H29BrFN5O4 and a molecular weight of 574.45 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine
PubChem CID142993572
Molecular FormulaC26H29BrFN5O4
Molecular Weight574.45 g/mol
Exact Mass573.14
IUPAC NameN-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine
SMILESCOc1cc2c(cc1OCCCN1CCOCC1)CN(F)c1c(Nc3cc(Br)ccc3C)ncnc1O2
InChIInChI=1S/C26H29BrFN5O4/c1-17-4-5-19(27)13-20(17)31-25-24-26(30-16-29-25)37-21-14-22(34-2)23(12-18(21)15-33(24)28)36-9-3-6-32-7-10-35-11-8-32/h4-5,12-14,16H,3,6-11,15H2,1-2H3,(H,29,30,31)
InChIKeySEVQODWMSXTJHM-UHFFFAOYSA-N
XLogP5.40
TPSA81.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.45
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze N-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The IUPAC name of N-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine (CID 142993572) is N-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine is COc1cc2c(cc1OCCCN1CCOCC1)CN(F)c1c(Nc3cc(Br)ccc3C)ncnc1O2.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine?
The InChIKey is SEVQODWMSXTJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrFN5O4/c1-17-4-5-19(27)13-20(17)31-25-24-26(30-16-29-25)37-21-14-22(34-2)23(12-18(21)15-33(24)28)36-9-3-6-32-7-10-35-11-8-32/h4-5,12-14,16H,3,6-11,15H2,1-2H3,(H,29,30,31).
What are the key properties of N-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine?
N-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine has a molecular weight of 574.45 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-5-fluoro-9-methoxy-8-(3-morpholin-4-ylpropoxy)-6H-pyrimido[4,5-b][1,4]benzoxazepin-4-amine is sourced from PubChem (CID 142993572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).