N-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C22H20BrN3O — CID 18834574

IUPACN-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)Nc1ccc(Br)cc1)c1nc3ccccc3nc12
InChIInChI=1S/C22H20BrN3O/c1-21(2)15-11-12-22(21,20(27)24-14-9-7-13(23)8-10-14)19-18(15)25-16-5-3-4-6-17(16)26-19/h3-10,15H,11-12H2,1-2H3,(H,24,27)
InChIKeyHVAHARLZLGKZTN-UHFFFAOYSA-N
MW422.33 g/mol
LogP5.19
Rot. Bonds2

About N-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

N-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 18834574) has the molecular formula C22H20BrN3O and a molecular weight of 422.33 g/mol. Its IUPAC name is N-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
PubChem CID18834574
Molecular FormulaC22H20BrN3O
Molecular Weight422.33 g/mol
Exact Mass421.08
IUPAC NameN-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)Nc1ccc(Br)cc1)c1nc3ccccc3nc12
InChIInChI=1S/C22H20BrN3O/c1-21(2)15-11-12-22(21,20(27)24-14-9-7-13(23)8-10-14)19-18(15)25-16-5-3-4-6-17(16)26-19/h3-10,15H,11-12H2,1-2H3,(H,24,27)
InChIKeyHVAHARLZLGKZTN-UHFFFAOYSA-N
XLogP5.19
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide with MolForge

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Related Compounds

N-(4-bromophenyl)-6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 18834740
N-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 18834575
N-(3-chloro-4-methylphenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 18834517
N-(2-chlorophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 18834563
6,7-dichloro-15,15-dimethyl-N-(4-phenoxyphenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 18834649
N-(2,3-dichlorophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 18834556
4,5-dicyano-11,11-dimethyl-N-phenyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834892
N-(2,4-dimethoxyphenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 18834542
N-(4-bromophenyl)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18834264
N'-(furan-2-carbonyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
CID 18834599
4-bromo-N-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-6-yl)benzamide
CID 4713274
ethyl 15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
CID 19154863

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 18834574) is N-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC1(C)C2CCC1(C(=O)Nc1ccc(Br)cc1)c1nc3ccccc3nc12.
What is the InChIKey of N-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The InChIKey is HVAHARLZLGKZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O/c1-21(2)15-11-12-22(21,20(27)24-14-9-7-13(23)8-10-14)19-18(15)25-16-5-3-4-6-17(16)26-19/h3-10,15H,11-12H2,1-2H3,(H,24,27).
What are the key properties of N-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
N-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 422.33 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 18834574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).