10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one

C26H30FN3O3 — CID 69365437

IUPAC10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one
SMILESCOc1ccc(N2Cc3c(cc4cc(F)cn(C)c3-4)C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C26H30FN3O3/c1-17-6-8-29(9-7-17)10-11-33-24-14-20(4-5-23(24)32-3)30-16-22-21(26(30)31)13-18-12-19(27)15-28(2)25(18)22/h4-5,12-15,17H,6-11,16H2,1-3H3
InChIKeyHNVPKIDUWSNYRQ-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.55
Rot. Bonds6

About 10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one

10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one (PubChem CID 69365437) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one.

Molecular Properties

Compound Name10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one
PubChem CID69365437
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one
SMILESCOc1ccc(N2Cc3c(cc4cc(F)cn(C)c3-4)C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C26H30FN3O3/c1-17-6-8-29(9-7-17)10-11-33-24-14-20(4-5-23(24)32-3)30-16-22-21(26(30)31)13-18-12-19(27)15-28(2)25(18)22/h4-5,12-15,17H,6-11,16H2,1-3H3
InChIKeyHNVPKIDUWSNYRQ-UHFFFAOYSA-N
XLogP4.55
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one?
The IUPAC name of 10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one (CID 69365437) is 10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one.
What is the SMILES notation for 10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one?
The canonical SMILES for 10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one is COc1ccc(N2Cc3c(cc4cc(F)cn(C)c3-4)C2=O)cc1OCCN1CCC(C)CC1.
What is the InChIKey of 10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one?
The InChIKey is HNVPKIDUWSNYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-17-6-8-29(9-7-17)10-11-33-24-14-20(4-5-23(24)32-3)30-16-22-21(26(30)31)13-18-12-19(27)15-28(2)25(18)22/h4-5,12-15,17H,6-11,16H2,1-3H3.
What are the key properties of 10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one?
10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one has a molecular weight of 451.54 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one is sourced from PubChem (CID 69365437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).