1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone

C18H18N4O — CID 123352903

IUPAC1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone
SMILESCC(=O)N1Cc2ccccc2C2C(N=NN2C)c2ccccc21
InChIInChI=1S/C18H18N4O/c1-12(23)22-11-13-7-3-4-8-14(13)18-17(19-20-21(18)2)15-9-5-6-10-16(15)22/h3-10,17-18H,11H2,1-2H3
InChIKeyMSVUREBDINGLGC-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.65
Rot. Bonds

About 1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone

1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone (PubChem CID 123352903) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone
PubChem CID123352903
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone
SMILESCC(=O)N1Cc2ccccc2C2C(N=NN2C)c2ccccc21
InChIInChI=1S/C18H18N4O/c1-12(23)22-11-13-7-3-4-8-14(13)18-17(19-20-21(18)2)15-9-5-6-10-16(15)22/h3-10,17-18H,11H2,1-2H3
InChIKeyMSVUREBDINGLGC-UHFFFAOYSA-N
XLogP3.65
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone with MolForge

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Related Compounds

ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione
CID 176682026
13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene
CID 167077812
3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene
CID 177335859
1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone
CID 134565139
1-[11-[3-(dimethylamino)propyl]-6,11-dihydrobenzo[c][1]benzazepin-5-yl]ethanone
CID 3052831
1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one
CID 130227308
(7Z)-7,8-bis(ethenyl)-5-methyl-10-propan-2-yl-3,4,5,10-tetrazatricyclo[9.4.0.02,6]pentadeca-1(15),3,7,11,13-pentaene
CID 176682029
1-[3-(trimethylsilylmethyl)-2,3-dihydroindol-1-yl]ethanone
CID 122202357
1-(4-amino-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 59657880
1-(2,7b-dihydro-1aH-oxireno[2,3-c]quinolin-3-yl)ethanone
CID 87624738
1-(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110709451
1-(9-bromo-6H-benzo[c][1]benzazocin-5-yl)ethanone
CID 86070768

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone?
The IUPAC name of 1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone (CID 123352903) is 1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone?
The canonical SMILES for 1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone is CC(=O)N1Cc2ccccc2C2C(N=NN2C)c2ccccc21.
What is the InChIKey of 1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone?
The InChIKey is MSVUREBDINGLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-12(23)22-11-13-7-3-4-8-14(13)18-17(19-20-21(18)2)15-9-5-6-10-16(15)22/h3-10,17-18H,11H2,1-2H3.
What are the key properties of 1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone?
1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone has a molecular weight of 306.37 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone is sourced from PubChem (CID 123352903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).