3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene

C48H28FN3OS — CID 134549901

IUPAC3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene
SMILESFc1ccc(-c2nc3c(nc2-c2ccc(-n4c5ccccc5c5c6c(c7c(oc8ccc9ccccc9c87)c54)CCC=C6)cc2)sc2ccccc23)cc1
InChIInChI=1S/C48H28FN3OS/c49-30-22-17-28(18-23-30)43-44(51-48-45(50-43)36-14-6-8-16-39(36)54-48)29-19-24-31(25-20-29)52-37-15-7-5-13-35(37)40-33-11-3-4-12-34(33)42-41-32-10-2-1-9-27(32)21-26-38(41)53-47(42)46(40)52/h1-3,5-11,13-26H,4,12H2
InChIKeyNZJNEKIQNQYJCJ-UHFFFAOYSA-N
MW713.84 g/mol
LogP13.43
Rot. Bonds3

About 3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene

3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene (PubChem CID 134549901) has the molecular formula C48H28FN3OS and a molecular weight of 713.84 g/mol. Its IUPAC name is 3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene.

Molecular Properties

Compound Name3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene
PubChem CID134549901
Molecular FormulaC48H28FN3OS
Molecular Weight713.84 g/mol
Exact Mass713.19
IUPAC Name3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene
SMILESFc1ccc(-c2nc3c(nc2-c2ccc(-n4c5ccccc5c5c6c(c7c(oc8ccc9ccccc9c87)c54)CCC=C6)cc2)sc2ccccc23)cc1
InChIInChI=1S/C48H28FN3OS/c49-30-22-17-28(18-23-30)43-44(51-48-45(50-43)36-14-6-8-16-39(36)54-48)29-19-24-31(25-20-29)52-37-15-7-5-13-35(37)40-33-11-3-4-12-34(33)42-41-32-10-2-1-9-27(32)21-26-38(41)53-47(42)46(40)52/h1-3,5-11,13-26H,4,12H2
InChIKeyNZJNEKIQNQYJCJ-UHFFFAOYSA-N
XLogP13.43
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene?
The IUPAC name of 3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene (CID 134549901) is 3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene.
What is the SMILES notation for 3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene?
The canonical SMILES for 3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene is Fc1ccc(-c2nc3c(nc2-c2ccc(-n4c5ccccc5c5c6c(c7c(oc8ccc9ccccc9c87)c54)CCC=C6)cc2)sc2ccccc23)cc1.
What is the InChIKey of 3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene?
The InChIKey is NZJNEKIQNQYJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28FN3OS/c49-30-22-17-28(18-23-30)43-44(51-48-45(50-43)36-14-6-8-16-39(36)54-48)29-19-24-31(25-20-29)52-37-15-7-5-13-35(37)40-33-11-3-4-12-34(33)42-41-32-10-2-1-9-27(32)21-26-38(41)53-47(42)46(40)52/h1-3,5-11,13-26H,4,12H2.
What are the key properties of 3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene?
3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene has a molecular weight of 713.84 g/mol, XLogP of 13.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene is sourced from PubChem (CID 134549901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).