19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene

C47H25FN4S2 — CID 146368740

IUPAC19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
SMILESFc1cccc2c1c1c3ccccc3c3c4cc(-c5cccc6cnccc56)ccc4sc3c1n2-c1nc(-c2ccccc2)c2sc3ccccc3c2n1
InChIInChI=1S/C47H25FN4S2/c48-35-17-9-18-36-41(35)40-32-14-5-4-13-31(32)39-34-24-27(29-16-8-12-28-25-49-23-22-30(28)29)20-21-38(34)53-45(39)44(40)52(36)47-50-42(26-10-2-1-3-11-26)46-43(51-47)33-15-6-7-19-37(33)54-46/h1-25H
InChIKeyVHLNYEUPVUNVNQ-UHFFFAOYSA-N
MW728.88 g/mol
LogP13.48
Rot. Bonds3

About 19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene

19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene (PubChem CID 146368740) has the molecular formula C47H25FN4S2 and a molecular weight of 728.88 g/mol. Its IUPAC name is 19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene.

Molecular Properties

Compound Name19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
PubChem CID146368740
Molecular FormulaC47H25FN4S2
Molecular Weight728.88 g/mol
Exact Mass728.15
IUPAC Name19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
SMILESFc1cccc2c1c1c3ccccc3c3c4cc(-c5cccc6cnccc56)ccc4sc3c1n2-c1nc(-c2ccccc2)c2sc3ccccc3c2n1
InChIInChI=1S/C47H25FN4S2/c48-35-17-9-18-36-41(35)40-32-14-5-4-13-31(32)39-34-24-27(29-16-8-12-28-25-49-23-22-30(28)29)20-21-38(34)53-45(39)44(40)52(36)47-50-42(26-10-2-1-3-11-26)46-43(51-47)33-15-6-7-19-37(33)54-46/h1-25H
InChIKeyVHLNYEUPVUNVNQ-UHFFFAOYSA-N
XLogP13.48
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.88
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene?
The IUPAC name of 19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene (CID 146368740) is 19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene.
What is the SMILES notation for 19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene?
The canonical SMILES for 19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene is Fc1cccc2c1c1c3ccccc3c3c4cc(-c5cccc6cnccc56)ccc4sc3c1n2-c1nc(-c2ccccc2)c2sc3ccccc3c2n1.
What is the InChIKey of 19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene?
The InChIKey is VHLNYEUPVUNVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25FN4S2/c48-35-17-9-18-36-41(35)40-32-14-5-4-13-31(32)39-34-24-27(29-16-8-12-28-25-49-23-22-30(28)29)20-21-38(34)53-45(39)44(40)52(36)47-50-42(26-10-2-1-3-11-26)46-43(51-47)33-15-6-7-19-37(33)54-46/h1-25H.
What are the key properties of 19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene?
19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene has a molecular weight of 728.88 g/mol, XLogP of 13.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 146368740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).