9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one

C17H12ClN3O2 — CID 163259541

IUPAC9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
SMILESCOc1ccc(CN2C(=O)c3cccc4c(Cl)nnc2c34)cc1
InChIInChI=1S/C17H12ClN3O2/c1-23-11-7-5-10(6-8-11)9-21-16-14-12(15(18)19-20-16)3-2-4-13(14)17(21)22/h2-8H,9H2,1H3
InChIKeyJHCQZMCESBSUPD-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.45
Rot. Bonds3

About 9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one

9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one (PubChem CID 163259541) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one.

Molecular Properties

Compound Name9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
PubChem CID163259541
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC Name9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
SMILESCOc1ccc(CN2C(=O)c3cccc4c(Cl)nnc2c34)cc1
InChIInChI=1S/C17H12ClN3O2/c1-23-11-7-5-10(6-8-11)9-21-16-14-12(15(18)19-20-16)3-2-4-13(14)17(21)22/h2-8H,9H2,1H3
InChIKeyJHCQZMCESBSUPD-UHFFFAOYSA-N
XLogP3.45
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one with MolForge

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Related Compounds

6-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
CID 155194845
7,18-bis[(4-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane
CID 159967461
2-[(4-methoxyphenyl)methyl]-9-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
CID 155207740
1-[2-[(4-methoxyphenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 170012046
7-[(4-methoxyphenyl)methyl]-18-[(4-methylphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 164766706
1-[(4-methoxyphenyl)methyl]-6-prop-2-ynoxybenzo[cd]indol-2-one
CID 155195332
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
6-(2,2-diethoxyethoxy)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one
CID 155194395
6,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 10741234
(3E)-3-[(4-chlorophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 71479587
2-[(4-methoxyphenyl)methyl]-5-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 23939601
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
The IUPAC name of 9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one (CID 163259541) is 9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one.
What is the SMILES notation for 9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
The canonical SMILES for 9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one is COc1ccc(CN2C(=O)c3cccc4c(Cl)nnc2c34)cc1.
What is the InChIKey of 9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
The InChIKey is JHCQZMCESBSUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2/c1-23-11-7-5-10(6-8-11)9-21-16-14-12(15(18)19-20-16)3-2-4-13(14)17(21)22/h2-8H,9H2,1H3.
What are the key properties of 9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one has a molecular weight of 325.76 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one is sourced from PubChem (CID 163259541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).