5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene

C31H17FN2S — CID 134182645

IUPAC5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
SMILESFc1ccc2[nH]c3c4ccccc4c4c5cc(-c6cccc7cnccc67)ccc5sc4c3c2c1
InChIInChI=1S/C31H17FN2S/c32-19-9-10-26-24(15-19)29-30(34-26)23-6-2-1-5-22(23)28-25-14-17(8-11-27(25)35-31(28)29)20-7-3-4-18-16-33-13-12-21(18)20/h1-16,34H
InChIKeyBAXBDUVXRBSSHE-UHFFFAOYSA-N
MW468.56 g/mol
LogP9.20
Rot. Bonds1

About 5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene

5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene (PubChem CID 134182645) has the molecular formula C31H17FN2S and a molecular weight of 468.56 g/mol. Its IUPAC name is 5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene.

Molecular Properties

Compound Name5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
PubChem CID134182645
Molecular FormulaC31H17FN2S
Molecular Weight468.56 g/mol
Exact Mass468.11
IUPAC Name5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
SMILESFc1ccc2[nH]c3c4ccccc4c4c5cc(-c6cccc7cnccc67)ccc5sc4c3c2c1
InChIInChI=1S/C31H17FN2S/c32-19-9-10-26-24(15-19)29-30(34-26)23-6-2-1-5-22(23)28-25-14-17(8-11-27(25)35-31(28)29)20-7-3-4-18-16-33-13-12-21(18)20/h1-16,34H
InChIKeyBAXBDUVXRBSSHE-UHFFFAOYSA-N
XLogP9.20
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene?
The IUPAC name of 5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene (CID 134182645) is 5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene.
What is the SMILES notation for 5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene?
The canonical SMILES for 5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene is Fc1ccc2[nH]c3c4ccccc4c4c5cc(-c6cccc7cnccc67)ccc5sc4c3c2c1.
What is the InChIKey of 5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene?
The InChIKey is BAXBDUVXRBSSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17FN2S/c32-19-9-10-26-24(15-19)29-30(34-26)23-6-2-1-5-22(23)28-25-14-17(8-11-27(25)35-31(28)29)20-7-3-4-18-16-33-13-12-21(18)20/h1-16,34H.
What are the key properties of 5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene?
5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene has a molecular weight of 468.56 g/mol, XLogP of 9.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 134182645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).