15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene

C18H5FN6 — CID 58084907

IUPAC15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1ccc(F)c2cccc-3c12
InChIInChI=1S/C18H5FN6/c1-20-15-16(21-2)25-18-17(24-15)22-13-9-5-3-4-8-11(19)7-6-10(12(8)9)14(13)23-18/h3-7H
InChIKeyQKHBWRMZYOPZGM-UHFFFAOYSA-N
MW324.28 g/mol
LogP4.46
Rot. Bonds

About 15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene

15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene (PubChem CID 58084907) has the molecular formula C18H5FN6 and a molecular weight of 324.28 g/mol. Its IUPAC name is 15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene.

Molecular Properties

Compound Name15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene
PubChem CID58084907
Molecular FormulaC18H5FN6
Molecular Weight324.28 g/mol
Exact Mass324.06
IUPAC Name15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1ccc(F)c2cccc-3c12
InChIInChI=1S/C18H5FN6/c1-20-15-16(21-2)25-18-17(24-15)22-13-9-5-3-4-8-11(19)7-6-10(12(8)9)14(13)23-18/h3-7H
InChIKeyQKHBWRMZYOPZGM-UHFFFAOYSA-N
XLogP4.46
TPSA60.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene?
The IUPAC name of 15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene (CID 58084907) is 15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene.
What is the SMILES notation for 15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene?
The canonical SMILES for 15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene is [C-]#[N+]c1nc2nc3c(nc2nc1[N+]#[C-])-c1ccc(F)c2cccc-3c12.
What is the InChIKey of 15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene?
The InChIKey is QKHBWRMZYOPZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H5FN6/c1-20-15-16(21-2)25-18-17(24-15)22-13-9-5-3-4-8-11(19)7-6-10(12(8)9)14(13)23-18/h3-7H.
What are the key properties of 15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene?
15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene has a molecular weight of 324.28 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-6,7-diisocyano-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene is sourced from PubChem (CID 58084907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).