10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C17H16ClN3O — CID 141108788

IUPAC10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCOc1ccc(-c2c(C)nn3cc4c(nc23)CCC4)c(Cl)c1
InChIInChI=1S/C17H16ClN3O/c1-10-16(13-7-6-12(22-2)8-14(13)18)17-19-15-5-3-4-11(15)9-21(17)20-10/h6-9H,3-5H2,1-2H3
InChIKeyPTLVPVJKXKMTTN-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.86
Rot. Bonds2

About 10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 141108788) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID141108788
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCOc1ccc(-c2c(C)nn3cc4c(nc23)CCC4)c(Cl)c1
InChIInChI=1S/C17H16ClN3O/c1-10-16(13-7-6-12(22-2)8-14(13)18)17-19-15-5-3-4-11(15)9-21(17)20-10/h6-9H,3-5H2,1-2H3
InChIKeyPTLVPVJKXKMTTN-UHFFFAOYSA-N
XLogP3.86
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-(4-methoxy-2-methylphenyl)-2-(4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene;hydrochloride
CID 22178152
N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 22178053
N-but-2-ynyl-10-(2-chloro-4-methoxyphenyl)-N-(cyclopropylmethyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 23567878
10-(4-methoxy-2-methylphenyl)-11-methyl-2-(2-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 10110513
10-(2-chloro-4-methoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;4-methylbenzenesulfonic acid
CID 23113348
N-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 22177759
N-cyclopentyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 10110091
10-(4-methoxy-2-methylphenyl)-11-methyl-N-(2-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 10157720
10-(4-methoxy-2-methylphenyl)-11-methyl-N-(3-methylbutan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
CID 22177783
N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
CID 22177875
10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 70842633
N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 70842639

Frequently Asked Questions

What is the IUPAC name of 10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 141108788) is 10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is COc1ccc(-c2c(C)nn3cc4c(nc23)CCC4)c(Cl)c1.
What is the InChIKey of 10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is PTLVPVJKXKMTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-10-16(13-7-6-12(22-2)8-14(13)18)17-19-15-5-3-4-11(15)9-21(17)20-10/h6-9H,3-5H2,1-2H3.
What are the key properties of 10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 313.79 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloro-4-methoxyphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 141108788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).