19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C27H20BrN — CID 166812509

IUPAC19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESCC(Br)c1cc2c3ccccc3c3c(c4ccccc4n3C)c2c2ccccc12
InChIInChI=1S/C27H20BrN/c1-16(28)22-15-23-18-10-4-6-12-20(18)27-26(21-13-7-8-14-24(21)29(27)2)25(23)19-11-5-3-9-17(19)22/h3-16H,1-2H3
InChIKeyUSWYMMLDNCONJP-UHFFFAOYSA-N
MW438.37 g/mol
LogP8.25
Rot. Bonds1

About 19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 166812509) has the molecular formula C27H20BrN and a molecular weight of 438.37 g/mol. Its IUPAC name is 19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
PubChem CID166812509
Molecular FormulaC27H20BrN
Molecular Weight438.37 g/mol
Exact Mass437.08
IUPAC Name19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESCC(Br)c1cc2c3ccccc3c3c(c4ccccc4n3C)c2c2ccccc12
InChIInChI=1S/C27H20BrN/c1-16(28)22-15-23-18-10-4-6-12-20(18)27-26(21-13-7-8-14-24(21)29(27)2)25(23)19-11-5-3-9-17(19)22/h3-16H,1-2H3
InChIKeyUSWYMMLDNCONJP-UHFFFAOYSA-N
XLogP8.25
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.37
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene with MolForge

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

Launch Full Analysis

Related Compounds

9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11,13,15,17,19,21,23-dodecaene
CID 158780062
11-methyl-5,6-diphenylbenzo[a]carbazole
CID 102308000
9-methyl-18-[4-(4-phenylphenyl)phenyl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 126501137
3-(1-bromoethyl)-1-methylindole
CID 174852068
12-methyl-6-propan-2-yl-[1]benzofuro[3,2-a]carbazole
CID 169027952
9-methyl-18-[3-(4-phenylphenyl)phenyl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 126501138
25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 130325653
5,6,11,12-tetramethylindolo[3,2-b]carbazole
CID 134194403
5,6,7,12-tetramethylindolo[3,2-c]carbazole
CID 134194406
5-chloro-11-methyl-6-(2-methylpropyl)benzo[a]carbazole
CID 102263923
14-methyl-12-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 176615448
2,3,11-trimethyl-5,6-diphenylbenzo[a]carbazole
CID 71620291

Frequently Asked Questions

What is the IUPAC name of 19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 166812509) is 19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is CC(Br)c1cc2c3ccccc3c3c(c4ccccc4n3C)c2c2ccccc12.
What is the InChIKey of 19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is USWYMMLDNCONJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN/c1-16(28)22-15-23-18-10-4-6-12-20(18)27-26(21-13-7-8-14-24(21)29(27)2)25(23)19-11-5-3-9-17(19)22/h3-16H,1-2H3.
What are the key properties of 19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 438.37 g/mol, XLogP of 8.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(1-bromoethyl)-9-methyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 166812509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).