N-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide

C25H19FN2O5S — CID 90061731

IUPACN-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC
InChIInChI=1S/C25H19FN2O5S/c1-31-18-8-6-13(10-20(18)32-2)25(30)27-11-17(29)16-7-9-19-23(28-16)22-14-4-3-5-15(26)24(14)34-21(22)12-33-19/h3-10H,11-12H2,1-2H3,(H,27,30)
InChIKeyXWWGLYOYCZWNPH-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.62
Rot. Bonds6

About N-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 90061731) has the molecular formula C25H19FN2O5S and a molecular weight of 478.50 g/mol. Its IUPAC name is N-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID90061731
Molecular FormulaC25H19FN2O5S
Molecular Weight478.50 g/mol
Exact Mass478.10
IUPAC NameN-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC
InChIInChI=1S/C25H19FN2O5S/c1-31-18-8-6-13(10-20(18)32-2)25(30)27-11-17(29)16-7-9-19-23(28-16)22-14-4-3-5-15(26)24(14)34-21(22)12-33-19/h3-10H,11-12H2,1-2H3,(H,27,30)
InChIKeyXWWGLYOYCZWNPH-UHFFFAOYSA-N
XLogP4.62
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide (CID 90061731) is N-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC.
What is the InChIKey of N-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is XWWGLYOYCZWNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O5S/c1-31-18-8-6-13(10-20(18)32-2)25(30)27-11-17(29)16-7-9-19-23(28-16)22-14-4-3-5-15(26)24(14)34-21(22)12-33-19/h3-10H,11-12H2,1-2H3,(H,27,30).
What are the key properties of N-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 478.50 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 90061731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).