5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C17H15ClN4 — CID 118159621

IUPAC5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1cc2c(cc(Cl)c3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C17H15ClN4/c1-11-8-16-15(21(11)10-13-6-4-3-5-7-13)9-14(18)17-20-19-12(2)22(16)17/h3-9H,10H2,1-2H3
InChIKeyRTEJOQNSFVKUFE-UHFFFAOYSA-N
MW310.79 g/mol
LogP4.00
Rot. Bonds2

About 5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 118159621) has the molecular formula C17H15ClN4 and a molecular weight of 310.79 g/mol. Its IUPAC name is 5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID118159621
Molecular FormulaC17H15ClN4
Molecular Weight310.79 g/mol
Exact Mass310.10
IUPAC Name5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1cc2c(cc(Cl)c3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C17H15ClN4/c1-11-8-16-15(21(11)10-13-6-4-3-5-7-13)9-14(18)17-20-19-12(2)22(16)17/h3-9H,10H2,1-2H3
InChIKeyRTEJOQNSFVKUFE-UHFFFAOYSA-N
XLogP4.00
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Launch Full Analysis

Related Compounds

N-(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)methanesulfonamide
CID 118159542
5-benzyl-4,12-dimethyl-N-pyridin-3-yl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-amine
CID 118159578
(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl) 2,2,2-trifluoroacetate
CID 118159933
4-[(5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl)amino]cyclohexane-1-carbonitrile
CID 118159784
[5-[(4-fluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea
CID 118159658
[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]urea
CID 118159652
N'-[5-[(3,4-difluorophenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-yl]methanediamine
CID 123844945
[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methanamine
CID 118188894
1-benzyl-6-chloro-2-methylindole
CID 121404424
5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
CID 118159471
4-benzyl-1,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 20755137
1-[(3,4-dichlorophenyl)methyl]-2-methylindole
CID 63812577

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 118159621) is 5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1cc2c(cc(Cl)c3nnc(C)n32)n1Cc1ccccc1.
What is the InChIKey of 5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is RTEJOQNSFVKUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4/c1-11-8-16-15(21(11)10-13-6-4-3-5-7-13)9-14(18)17-20-19-12(2)22(16)17/h3-9H,10H2,1-2H3.
What are the key properties of 5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 310.79 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-8-chloro-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 118159621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).