1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one

C24H28BrN3OS — CID 22735774

IUPAC1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one
SMILESNc1cc(Br)ccc1C(=O)CCCN1CCC2C(C1)c1cccc3c1N2CCCS3
InChIInChI=1S/C24H28BrN3OS/c25-16-7-8-18(20(26)14-16)22(29)5-2-10-27-12-9-21-19(15-27)17-4-1-6-23-24(17)28(21)11-3-13-30-23/h1,4,6-8,14,19,21H,2-3,5,9-13,15,26H2
InChIKeySLARGICHHUPLQU-UHFFFAOYSA-N
MW486.48 g/mol
LogP5.17
Rot. Bonds5

About 1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one

1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one (PubChem CID 22735774) has the molecular formula C24H28BrN3OS and a molecular weight of 486.48 g/mol. Its IUPAC name is 1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one.

Molecular Properties

Compound Name1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one
PubChem CID22735774
Molecular FormulaC24H28BrN3OS
Molecular Weight486.48 g/mol
Exact Mass485.11
IUPAC Name1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one
SMILESNc1cc(Br)ccc1C(=O)CCCN1CCC2C(C1)c1cccc3c1N2CCCS3
InChIInChI=1S/C24H28BrN3OS/c25-16-7-8-18(20(26)14-16)22(29)5-2-10-27-12-9-21-19(15-27)17-4-1-6-23-24(17)28(21)11-3-13-30-23/h1,4,6-8,14,19,21H,2-3,5,9-13,15,26H2
InChIKeySLARGICHHUPLQU-UHFFFAOYSA-N
XLogP5.17
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one with MolForge

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Related Compounds

N-[5-fluoro-2-[4-[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide
CID 21302632
N-[5-fluoro-2-[4-[(11S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide
CID 177462710
(11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302551
1-(2-amino-4-fluorophenyl)-4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)butan-1-one
CID 22021643
(11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302519
14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 22736072
(11R,16S)-14-(2-methylpentyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302528
1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 58806125
1-(4-fluorophenyl)-4-[(10R,15R)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 90655125
1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 175665310
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]butan-1-one
CID 130184869
4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 153415795

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one?
The IUPAC name of 1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one (CID 22735774) is 1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one.
What is the SMILES notation for 1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one?
The canonical SMILES for 1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one is Nc1cc(Br)ccc1C(=O)CCCN1CCC2C(C1)c1cccc3c1N2CCCS3.
What is the InChIKey of 1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one?
The InChIKey is SLARGICHHUPLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3OS/c25-16-7-8-18(20(26)14-16)22(29)5-2-10-27-12-9-21-19(15-27)17-4-1-6-23-24(17)28(21)11-3-13-30-23/h1,4,6-8,14,19,21H,2-3,5,9-13,15,26H2.
What are the key properties of 1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one?
1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one has a molecular weight of 486.48 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-bromophenyl)-4-(6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl)butan-1-one is sourced from PubChem (CID 22735774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).