13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene

C16H13FN4 — CID 129301875

IUPAC13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
SMILESCn1nnc2c1-c1ccccc1N(F)Cc1ccccc1-2
InChIInChI=1S/C16H13FN4/c1-20-16-13-8-4-5-9-14(13)21(17)10-11-6-2-3-7-12(11)15(16)18-19-20/h2-9H,10H2,1H3
InChIKeyIQSKLBMVWAQKGL-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.35
Rot. Bonds

About 13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene

13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene (PubChem CID 129301875) has the molecular formula C16H13FN4 and a molecular weight of 280.31 g/mol. Its IUPAC name is 13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene.

Molecular Properties

Compound Name13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
PubChem CID129301875
Molecular FormulaC16H13FN4
Molecular Weight280.31 g/mol
Exact Mass280.11
IUPAC Name13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
SMILESCn1nnc2c1-c1ccccc1N(F)Cc1ccccc1-2
InChIInChI=1S/C16H13FN4/c1-20-16-13-8-4-5-9-14(13)21(17)10-11-6-2-3-7-12(11)15(16)18-19-20/h2-9H,10H2,1H3
InChIKeyIQSKLBMVWAQKGL-UHFFFAOYSA-N
XLogP3.35
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene with MolForge

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Related Compounds

5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene;propane
CID 153397893
5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15-heptaene;ethane
CID 176713333
3,13-dimethyl-3,4,5-triaza-13-boratetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene
CID 174019778
2,2,3,5-tetramethyl-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexane-1,4-dione
CID 166809640
ethane;formaldehyde;3,13,17-trimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(15),2(6),4,7,9,11,16,18-octaene
CID 142383787
1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone
CID 155178454
(7Z)-7-ethylidene-5-methyl-3,4,5,9-tetrazatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),3,8,11,13-hexaene
CID 123732458
bis(3,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene);bis(5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene);bis(3,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-14-one);bis(5,13-dimethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-14-one);bis(3,14-dimethyl-12,13,14-triazapentacyclo[14.4.0.02,4.05,10.011,15]icosa-1(20),5,7,9,11(15),12,16,18-octaene);bis(5,13-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene);bis(5,14-dimethyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene)
CID 157201739
3-(heptan-4-ylamino)-1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)propan-1-one
CID 166809491
1-(3-methyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)ethanone
CID 122647222
5-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanal
CID 176696081
1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpentan-1-one
CID 138712585

Frequently Asked Questions

What is the IUPAC name of 13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene?
The IUPAC name of 13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene (CID 129301875) is 13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene.
What is the SMILES notation for 13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene?
The canonical SMILES for 13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene is Cn1nnc2c1-c1ccccc1N(F)Cc1ccccc1-2.
What is the InChIKey of 13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene?
The InChIKey is IQSKLBMVWAQKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4/c1-20-16-13-8-4-5-9-14(13)21(17)10-11-6-2-3-7-12(11)15(16)18-19-20/h2-9H,10H2,1H3.
What are the key properties of 13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene?
13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene has a molecular weight of 280.31 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene is sourced from PubChem (CID 129301875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).