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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide

C34H31FN2O7S — CID 90062169

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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
SMILESCOc1ccc(COCCOc2ccc(C(=O)NCC(O)c3ccc4c(n3)-c3c(sc5c(F)cccc35)CO4)cc2OC)cc1
InChIInChI=1S/C34H31FN2O7S/c1-40-22-9-6-20(7-10-22)18-42-14-15-43-27-12-8-21(16-29(27)41-2)34(39)36-17-26(38)25-11-13-28-32(37-25)31-23-4-3-5-24(35)33(23)45-30(31)19-44-28/h3-13,16,26,38H,14-15,17-19H2,1-2H3,(H,36,39)
InChIKeyITZMDTXHPZYKQG-UHFFFAOYSA-N
MW630.69 g/mol
LogP6.07
Rot. Bonds12

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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide

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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide (PubChem CID 90062169) has the molecular formula C34H31FN2O7S and a molecular weight of 630.69 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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide.

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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
PubChem CID90062169
Molecular FormulaC34H31FN2O7S
Molecular Weight630.69 g/mol
Exact Mass630.18
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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
SMILESCOc1ccc(COCCOc2ccc(C(=O)NCC(O)c3ccc4c(n3)-c3c(sc5c(F)cccc35)CO4)cc2OC)cc1
InChIInChI=1S/C34H31FN2O7S/c1-40-22-9-6-20(7-10-22)18-42-14-15-43-27-12-8-21(16-29(27)41-2)34(39)36-17-26(38)25-11-13-28-32(37-25)31-23-4-3-5-24(35)33(23)45-30(31)19-44-28/h3-13,16,26,38H,14-15,17-19H2,1-2H3,(H,36,39)
InChIKeyITZMDTXHPZYKQG-UHFFFAOYSA-N
XLogP6.07
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide 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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide (CID 90062169) 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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide.
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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide is COc1ccc(COCCOc2ccc(C(=O)NCC(O)c3ccc4c(n3)-c3c(sc5c(F)cccc35)CO4)cc2OC)cc1.
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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
The InChIKey is ITZMDTXHPZYKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN2O7S/c1-40-22-9-6-20(7-10-22)18-42-14-15-43-27-12-8-21(16-29(27)41-2)34(39)36-17-26(38)25-11-13-28-32(37-25)31-23-4-3-5-24(35)33(23)45-30(31)19-44-28/h3-13,16,26,38H,14-15,17-19H2,1-2H3,(H,36,39).
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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide has a molecular weight of 630.69 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide is sourced from PubChem (CID 90062169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).