7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene

C24H17FN2 — CID 58411605

IUPAC7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
SMILESCn1ccc2ccc3c4ccc5c(ccc6cc(F)n(C)c65)c4ccc3c21
InChIInChI=1S/C24H17FN2/c1-26-12-11-14-3-5-18-16-8-10-21-19(17(16)7-9-20(18)23(14)26)6-4-15-13-22(25)27(2)24(15)21/h3-13H,1-2H3
InChIKeyKBVRGCKVAGOVHC-UHFFFAOYSA-N
MW352.41 g/mol
LogP6.27
Rot. Bonds

About 7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene

7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene (PubChem CID 58411605) has the molecular formula C24H17FN2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene.

Molecular Properties

Compound Name7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
PubChem CID58411605
Molecular FormulaC24H17FN2
Molecular Weight352.41 g/mol
Exact Mass352.14
IUPAC Name7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
SMILESCn1ccc2ccc3c4ccc5c(ccc6cc(F)n(C)c65)c4ccc3c21
InChIInChI=1S/C24H17FN2/c1-26-12-11-14-3-5-18-16-8-10-21-19(17(16)7-9-20(18)23(14)26)6-4-15-13-22(25)27(2)24(15)21/h3-13H,1-2H3
InChIKeyKBVRGCKVAGOVHC-UHFFFAOYSA-N
XLogP6.27
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene?
The IUPAC name of 7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene (CID 58411605) is 7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene.
What is the SMILES notation for 7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene?
The canonical SMILES for 7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene is Cn1ccc2ccc3c4ccc5c(ccc6cc(F)n(C)c65)c4ccc3c21.
What is the InChIKey of 7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene?
The InChIKey is KBVRGCKVAGOVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2/c1-26-12-11-14-3-5-18-16-8-10-21-19(17(16)7-9-20(18)23(14)26)6-4-15-13-22(25)27(2)24(15)21/h3-13H,1-2H3.
What are the key properties of 7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene?
7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene has a molecular weight of 352.41 g/mol, XLogP of 6.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene is sourced from PubChem (CID 58411605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).