9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one

C20H21FN6O — CID 134468698

IUPAC9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one
SMILESCC1CCc2cc(F)cc(n2)C2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C20H21FN6O/c1-12-4-5-14-9-13(21)10-16(24-14)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-22-27)20(28)23-12/h6,8-12,17H,2-5,7H2,1H3,(H,23,28)
InChIKeyWWPWNMDOFHCAMG-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.67
Rot. Bonds

About 9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one

9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one (PubChem CID 134468698) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one.

Molecular Properties

Compound Name9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one
PubChem CID134468698
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one
SMILESCC1CCc2cc(F)cc(n2)C2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C20H21FN6O/c1-12-4-5-14-9-13(21)10-16(24-14)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-22-27)20(28)23-12/h6,8-12,17H,2-5,7H2,1H3,(H,23,28)
InChIKeyWWPWNMDOFHCAMG-UHFFFAOYSA-N
XLogP2.67
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one?
The IUPAC name of 9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one (CID 134468698) is 9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one.
What is the SMILES notation for 9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one?
The canonical SMILES for 9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one is CC1CCc2cc(F)cc(n2)C2CCCN2c2ccn3ncc(c3n2)C(=O)N1.
What is the InChIKey of 9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one?
The InChIKey is WWPWNMDOFHCAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-12-4-5-14-9-13(21)10-16(24-14)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-22-27)20(28)23-12/h6,8-12,17H,2-5,7H2,1H3,(H,23,28).
What are the key properties of 9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one?
9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one has a molecular weight of 380.43 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-14-methyl-2,15,19,20,23,25-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,11(25),17(24),18,21-heptaen-16-one is sourced from PubChem (CID 134468698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).