1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione

C25H24F6N2O4 — CID 21363698

IUPAC1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione
SMILESCOC1(C(=O)C(=O)N2C3CCCC2C2=Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4CN2C3=O)CCCC1
InChIInChI=1S/C25H24F6N2O4/c1-37-23(7-2-3-8-23)20(34)22(36)33-17-5-4-6-18(33)21(35)32-12-15-13(10-19(17)32)9-14(24(26,27)28)11-16(15)25(29,30)31/h9-11,17-18H,2-8,12H2,1H3
InChIKeyFWWWCLYIGYTKJI-UHFFFAOYSA-N
MW530.47 g/mol
LogP4.70
Rot. Bonds3

About 1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione

1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione (PubChem CID 21363698) has the molecular formula C25H24F6N2O4 and a molecular weight of 530.47 g/mol. Its IUPAC name is 1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione
PubChem CID21363698
Molecular FormulaC25H24F6N2O4
Molecular Weight530.47 g/mol
Exact Mass530.16
IUPAC Name1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione
SMILESCOC1(C(=O)C(=O)N2C3CCCC2C2=Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4CN2C3=O)CCCC1
InChIInChI=1S/C25H24F6N2O4/c1-37-23(7-2-3-8-23)20(34)22(36)33-17-5-4-6-18(33)21(35)32-12-15-13(10-19(17)32)9-14(24(26,27)28)11-16(15)25(29,30)31/h9-11,17-18H,2-8,12H2,1H3
InChIKeyFWWWCLYIGYTKJI-UHFFFAOYSA-N
XLogP4.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione?
The IUPAC name of 1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione (CID 21363698) is 1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione?
The canonical SMILES for 1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione is COC1(C(=O)C(=O)N2C3CCCC2C2=Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4CN2C3=O)CCCC1.
What is the InChIKey of 1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione?
The InChIKey is FWWWCLYIGYTKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N2O4/c1-37-23(7-2-3-8-23)20(34)22(36)33-17-5-4-6-18(33)21(35)32-12-15-13(10-19(17)32)9-14(24(26,27)28)11-16(15)25(29,30)31/h9-11,17-18H,2-8,12H2,1H3.
What are the key properties of 1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione?
1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione has a molecular weight of 530.47 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclopentyl)-2-[12-oxo-6,8-bis(trifluoromethyl)-11,17-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7-tetraen-17-yl]ethane-1,2-dione is sourced from PubChem (CID 21363698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).