9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C22H33FN6O — CID 166055907

IUPAC9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESCc1nc2c(cc1F)c1c(c(=O)n2C)N(CCCN(C)C)CC2CN(C)C(C)CN12
InChIInChI=1S/C22H33FN6O/c1-14-11-29-16(12-26(14)5)13-28(9-7-8-25(3)4)20-19(29)17-10-18(23)15(2)24-21(17)27(6)22(20)30/h10,14,16H,7-9,11-13H2,1-6H3
InChIKeyXNTLITBKZNWAJE-UHFFFAOYSA-N
MW416.55 g/mol
LogP1.66
Rot. Bonds4

About 9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166055907) has the molecular formula C22H33FN6O and a molecular weight of 416.55 g/mol. Its IUPAC name is 9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

Compound Name9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
PubChem CID166055907
Molecular FormulaC22H33FN6O
Molecular Weight416.55 g/mol
Exact Mass416.27
IUPAC Name9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESCc1nc2c(cc1F)c1c(c(=O)n2C)N(CCCN(C)C)CC2CN(C)C(C)CN12
InChIInChI=1S/C22H33FN6O/c1-14-11-29-16(12-26(14)5)13-28(9-7-8-25(3)4)20-19(29)17-10-18(23)15(2)24-21(17)27(6)22(20)30/h10,14,16H,7-9,11-13H2,1-6H3
InChIKeyXNTLITBKZNWAJE-UHFFFAOYSA-N
XLogP1.66
TPSA47.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The IUPAC name of 9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166055907) is 9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.
What is the SMILES notation for 9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The canonical SMILES for 9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is Cc1nc2c(cc1F)c1c(c(=O)n2C)N(CCCN(C)C)CC2CN(C)C(C)CN12.
What is the InChIKey of 9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The InChIKey is XNTLITBKZNWAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN6O/c1-14-11-29-16(12-26(14)5)13-28(9-7-8-25(3)4)20-19(29)17-10-18(23)15(2)24-21(17)27(6)22(20)30/h10,14,16H,7-9,11-13H2,1-6H3.
What are the key properties of 9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 416.55 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(dimethylamino)propyl]-16-fluoro-4,5,12,15-tetramethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166055907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).