[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone

C21H20ClN5O2 — CID 118159450

IUPAC[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone
SMILESCc1nnc2ccc3c(cc(C(=O)N4CCOCC4)n3Cc3cccc(Cl)c3)n12
InChIInChI=1S/C21H20ClN5O2/c1-14-23-24-20-6-5-17-18(27(14)20)12-19(21(28)25-7-9-29-10-8-25)26(17)13-15-3-2-4-16(22)11-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyIPZSBZYKJVMWGL-UHFFFAOYSA-N
MW409.88 g/mol
LogP3.17
Rot. Bonds3

About [5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone

[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone (PubChem CID 118159450) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is [5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone
PubChem CID118159450
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone
SMILESCc1nnc2ccc3c(cc(C(=O)N4CCOCC4)n3Cc3cccc(Cl)c3)n12
InChIInChI=1S/C21H20ClN5O2/c1-14-23-24-20-6-5-17-18(27(14)20)12-19(21(28)25-7-9-29-10-8-25)26(17)13-15-3-2-4-16(22)11-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyIPZSBZYKJVMWGL-UHFFFAOYSA-N
XLogP3.17
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

5-[(3-chlorophenyl)methyl]-12-methyl-N-(2-morpholin-4-ylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
CID 118159696
N-(azetidin-3-ylmethyl)-5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
CID 118159758
5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
CID 118159806
5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118159850
1-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-N'-(2-morpholin-4-ylethyl)propane-1,3-diimine
CID 123337506
N'-(azetidin-3-yl)-1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]propane-1,3-diimine
CID 123442224
1-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-N'-(1-methylsulfonylazetidin-3-yl)propane-1,3-diimine
CID 123534769
1-[4-[4-[(3-chlorophenyl)methyl]furo[3,2-b]pyrrole-5-carbonyl]piperazin-1-yl]ethanone
CID 42790770
4-[[3-chloro-5-[[12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]phenyl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 118159838
2-[3-[[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-3-iminopropylidene]amino]azetidin-1-yl]ethanol
CID 123147078
N,12-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
CID 118159586
5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 118159437

Frequently Asked Questions

What is the IUPAC name of [5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone (CID 118159450) is [5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone is Cc1nnc2ccc3c(cc(C(=O)N4CCOCC4)n3Cc3cccc(Cl)c3)n12.
What is the InChIKey of [5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone?
The InChIKey is IPZSBZYKJVMWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-14-23-24-20-6-5-17-18(27(14)20)12-19(21(28)25-7-9-29-10-8-25)26(17)13-15-3-2-4-16(22)11-15/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of [5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone?
[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone has a molecular weight of 409.88 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118159450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).