19-fluoro-7-isoquinolin-5-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

C31H17FN2S — CID 146367359

IUPAC19-fluoro-7-isoquinolin-5-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
SMILESFc1cccc2[nH]c3c4sc5ccc(-c6cccc7cnccc67)cc5c4c4ccccc4c3c12
InChIInChI=1S/C31H17FN2S/c32-24-9-4-10-25-29(24)28-22-7-2-1-6-21(22)27-23-15-17(11-12-26(23)35-31(27)30(28)34-25)19-8-3-5-18-16-33-14-13-20(18)19/h1-16,34H
InChIKeyMZRACVRZIHYQIP-UHFFFAOYSA-N
MW468.56 g/mol
LogP9.20
Rot. Bonds1

About 19-fluoro-7-isoquinolin-5-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-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 146367359) has the molecular formula C31H17FN2S and a molecular weight of 468.56 g/mol. Its IUPAC name is 19-fluoro-7-isoquinolin-5-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-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 CID146367359
Molecular FormulaC31H17FN2S
Molecular Weight468.56 g/mol
Exact Mass468.11
IUPAC Name19-fluoro-7-isoquinolin-5-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
SMILESFc1cccc2[nH]c3c4sc5ccc(-c6cccc7cnccc67)cc5c4c4ccccc4c3c12
InChIInChI=1S/C31H17FN2S/c32-24-9-4-10-25-29(24)28-22-7-2-1-6-21(22)27-23-15-17(11-12-26(23)35-31(27)30(28)34-25)19-8-3-5-18-16-33-14-13-20(18)19/h1-16,34H
InChIKeyMZRACVRZIHYQIP-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 19-fluoro-7-isoquinolin-5-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-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-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 146367359) is 19-fluoro-7-isoquinolin-5-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-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-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 Fc1cccc2[nH]c3c4sc5ccc(-c6cccc7cnccc67)cc5c4c4ccccc4c3c12.
What is the InChIKey of 19-fluoro-7-isoquinolin-5-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 MZRACVRZIHYQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17FN2S/c32-24-9-4-10-25-29(24)28-22-7-2-1-6-21(22)27-23-15-17(11-12-26(23)35-31(27)30(28)34-25)19-8-3-5-18-16-33-14-13-20(18)19/h1-16,34H.
What are the key properties of 19-fluoro-7-isoquinolin-5-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-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 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 19-fluoro-7-isoquinolin-5-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 146367359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).