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-methoxyethoxy)benzamide

C27H25FN2O6S — CID 123943158

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-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NCC(O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC
InChIInChI=1S/C27H25FN2O6S/c1-33-10-11-35-20-8-6-15(12-22(20)34-2)27(32)29-13-19(31)18-7-9-21-25(30-18)24-16-4-3-5-17(28)26(16)37-23(24)14-36-21/h3-9,12,19,31H,10-11,13-14H2,1-2H3,(H,29,32)
InChIKeyPZVUIGDUXBXZGK-UHFFFAOYSA-N
MW524.57 g/mol
LogP4.49
Rot. Bonds9

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-methoxyethoxy)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-methoxyethoxy)benzamide (PubChem CID 123943158) has the molecular formula C27H25FN2O6S and a molecular weight of 524.57 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-methoxyethoxy)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-methoxyethoxy)benzamide
PubChem CID123943158
Molecular FormulaC27H25FN2O6S
Molecular Weight524.57 g/mol
Exact Mass524.14
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-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NCC(O)c2ccc3c(n2)-c2c(sc4c(F)cccc24)CO3)cc1OC
InChIInChI=1S/C27H25FN2O6S/c1-33-10-11-35-20-8-6-15(12-22(20)34-2)27(32)29-13-19(31)18-7-9-21-25(30-18)24-16-4-3-5-17(28)26(16)37-23(24)14-36-21/h3-9,12,19,31H,10-11,13-14H2,1-2H3,(H,29,32)
InChIKeyPZVUIGDUXBXZGK-UHFFFAOYSA-N
XLogP4.49
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxyethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methoxyethoxy)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-methoxyethoxy)benzamide (CID 123943158) 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-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)benzamide is COCCOc1ccc(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-hydroxyethyl]-3-methoxy-4-(2-methoxyethoxy)benzamide?
The InChIKey is PZVUIGDUXBXZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O6S/c1-33-10-11-35-20-8-6-15(12-22(20)34-2)27(32)29-13-19(31)18-7-9-21-25(30-18)24-16-4-3-5-17(28)26(16)37-23(24)14-36-21/h3-9,12,19,31H,10-11,13-14H2,1-2H3,(H,29,32).
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-methoxyethoxy)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-methoxyethoxy)benzamide has a molecular weight of 524.57 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxyethoxy)benzamide is sourced from PubChem (CID 123943158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).