6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene

C24H27BrN2O — CID 2867871

IUPAC6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
SMILESCOc1ccc(Br)cc1CN1CCCn2c3c(c4cc(C)ccc42)CCCC31
InChIInChI=1S/C24H27BrN2O/c1-16-7-9-21-20(13-16)19-5-3-6-22-24(19)27(21)12-4-11-26(22)15-17-14-18(25)8-10-23(17)28-2/h7-10,13-14,22H,3-6,11-12,15H2,1-2H3
InChIKeyAZPFDHDHNHCSMK-UHFFFAOYSA-N
MW439.40 g/mol
LogP6.00
Rot. Bonds3

About 6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene

6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene (PubChem CID 2867871) has the molecular formula C24H27BrN2O and a molecular weight of 439.40 g/mol. Its IUPAC name is 6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene.

Molecular Properties

Compound Name6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
PubChem CID2867871
Molecular FormulaC24H27BrN2O
Molecular Weight439.40 g/mol
Exact Mass438.13
IUPAC Name6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
SMILESCOc1ccc(Br)cc1CN1CCCn2c3c(c4cc(C)ccc42)CCCC31
InChIInChI=1S/C24H27BrN2O/c1-16-7-9-21-20(13-16)19-5-3-6-22-24(19)27(21)12-4-11-26(22)15-17-14-18(25)8-10-23(17)28-2/h7-10,13-14,22H,3-6,11-12,15H2,1-2H3
InChIKeyAZPFDHDHNHCSMK-UHFFFAOYSA-N
XLogP6.00
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.40
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

6-[(2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867870
(5R)-6-[(4-chlorophenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 1350055
14-methyl-6-[(2-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867883
(5S)-12-methyl-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 1040358
14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867884
1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-one
CID 873090
N,N-diethyl-2-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanamine
CID 746848
[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 26415520
[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanesulfonic acid
CID 2246139
N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine
CID 11862489
1-[(5-bromo-2-methoxyphenyl)methyl]-2-(bromomethyl)pyrrolidine
CID 80668876
(5S)-12-methyl-4-nitroso-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 7059919

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The IUPAC name of 6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene (CID 2867871) is 6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene.
What is the SMILES notation for 6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The canonical SMILES for 6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene is COc1ccc(Br)cc1CN1CCCn2c3c(c4cc(C)ccc42)CCCC31.
What is the InChIKey of 6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The InChIKey is AZPFDHDHNHCSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O/c1-16-7-9-21-20(13-16)19-5-3-6-22-24(19)27(21)12-4-11-26(22)15-17-14-18(25)8-10-23(17)28-2/h7-10,13-14,22H,3-6,11-12,15H2,1-2H3.
What are the key properties of 6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene has a molecular weight of 439.40 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene is sourced from PubChem (CID 2867871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).