17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one

C20H11ClFNO4S — CID 25225550

IUPAC17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one
SMILESO=C1N(Cc2ccc(Cl)s2)c2cccc3c2C1(F)c1cc2c(cc1O3)OCO2
InChIInChI=1S/C20H11ClFNO4S/c21-17-5-4-10(28-17)8-23-12-2-1-3-13-18(12)20(22,19(23)24)11-6-15-16(26-9-25-15)7-14(11)27-13/h1-7H,8-9H2
InChIKeyXFZZPLCZVUIWTL-UHFFFAOYSA-N
MW415.83 g/mol
LogP5.00
Rot. Bonds2

About 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one

17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one (PubChem CID 25225550) has the molecular formula C20H11ClFNO4S and a molecular weight of 415.83 g/mol. Its IUPAC name is 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one.

Molecular Properties

Compound Name17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one
PubChem CID25225550
Molecular FormulaC20H11ClFNO4S
Molecular Weight415.83 g/mol
Exact Mass415.01
IUPAC Name17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one
SMILESO=C1N(Cc2ccc(Cl)s2)c2cccc3c2C1(F)c1cc2c(cc1O3)OCO2
InChIInChI=1S/C20H11ClFNO4S/c21-17-5-4-10(28-17)8-23-12-2-1-3-13-18(12)20(22,19(23)24)11-6-15-16(26-9-25-15)7-14(11)27-13/h1-7H,8-9H2
InChIKeyXFZZPLCZVUIWTL-UHFFFAOYSA-N
XLogP5.00
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one with MolForge

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Related Compounds

17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7-dioxa-11,15,17-triazapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12(19),13,15-hexaen-18-one
CID 143657243
1'-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
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1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea
CID 33410803
1'-(thiophen-2-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263336
4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one
CID 126475145
3-(1,3-benzodioxol-5-yl)-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 58872481
4'-chloro-1'-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59352431
1'-[(5-chlorothiophen-2-yl)methyl]spiro[6,7-dihydrofuro[3,2-f]indolizine-8,3'-indole]-2',4-dione
CID 25224421
1'-(naphthalen-1-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642072
4'-chloro-1'-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59352104
1'-[[3-hydroxy-5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263511
1'-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59352391

Frequently Asked Questions

What is the IUPAC name of 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one?
The IUPAC name of 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one (CID 25225550) is 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one.
What is the SMILES notation for 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one?
The canonical SMILES for 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one is O=C1N(Cc2ccc(Cl)s2)c2cccc3c2C1(F)c1cc2c(cc1O3)OCO2.
What is the InChIKey of 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one?
The InChIKey is XFZZPLCZVUIWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClFNO4S/c21-17-5-4-10(28-17)8-23-12-2-1-3-13-18(12)20(22,19(23)24)11-6-15-16(26-9-25-15)7-14(11)27-13/h1-7H,8-9H2.
What are the key properties of 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one?
17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one has a molecular weight of 415.83 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(5-chlorothiophen-2-yl)methyl]-1-fluoro-5,7,11-trioxa-17-azapentacyclo[10.6.1.02,10.04,8.016,19]nonadeca-2,4(8),9,12,14,16(19)-hexaen-18-one is sourced from PubChem (CID 25225550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).