1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine

C30H23BrN4O — CID 151499881

IUPAC1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
SMILESCc1ccc2oc(-c3ccc(/N=C/c4ccc5c(c4)CN4CN5Cc5cc(Br)ccc54)cc3)nc2c1
InChIInChI=1S/C30H23BrN4O/c1-19-2-11-29-26(12-19)33-30(36-29)21-4-7-25(8-5-21)32-15-20-3-9-27-22(13-20)16-34-18-35(27)17-23-14-24(31)6-10-28(23)34/h2-15H,16-18H2,1H3/b32-15+
InChIKeyPQESDOVIVSNUNM-VWJSQJICSA-N
MW535.45 g/mol
LogP7.61
Rot. Bonds3

About 1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine

1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine (PubChem CID 151499881) has the molecular formula C30H23BrN4O and a molecular weight of 535.45 g/mol. Its IUPAC name is 1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine.

Molecular Properties

Compound Name1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
PubChem CID151499881
Molecular FormulaC30H23BrN4O
Molecular Weight535.45 g/mol
Exact Mass534.11
IUPAC Name1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
SMILESCc1ccc2oc(-c3ccc(/N=C/c4ccc5c(c4)CN4CN5Cc5cc(Br)ccc54)cc3)nc2c1
InChIInChI=1S/C30H23BrN4O/c1-19-2-11-29-26(12-19)33-30(36-29)21-4-7-25(8-5-21)32-15-20-3-9-27-22(13-20)16-34-18-35(27)17-23-14-24(31)6-10-28(23)34/h2-15H,16-18H2,1H3/b32-15+
InChIKeyPQESDOVIVSNUNM-VWJSQJICSA-N
XLogP7.61
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.45
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine with MolForge

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Related Compounds

3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine
CID 4038223
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119
4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5218067
1-(1,3-benzodioxol-5-yl)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 1240408
4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1121865
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1-phenylmethanimine
CID 555899
1-(4-iodophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 4099153
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4606666
1-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 171979302
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 4180598

Frequently Asked Questions

What is the IUPAC name of 1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
The IUPAC name of 1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine (CID 151499881) is 1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine.
What is the SMILES notation for 1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
The canonical SMILES for 1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine is Cc1ccc2oc(-c3ccc(/N=C/c4ccc5c(c4)CN4CN5Cc5cc(Br)ccc54)cc3)nc2c1.
What is the InChIKey of 1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
The InChIKey is PQESDOVIVSNUNM-VWJSQJICSA-N. The full InChI is InChI=1S/C30H23BrN4O/c1-19-2-11-29-26(12-19)33-30(36-29)21-4-7-25(8-5-21)32-15-20-3-9-27-22(13-20)16-34-18-35(27)17-23-14-24(31)6-10-28(23)34/h2-15H,16-18H2,1H3/b32-15+.
What are the key properties of 1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine?
1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine has a molecular weight of 535.45 g/mol, XLogP of 7.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13-bromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine is sourced from PubChem (CID 151499881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).