17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene

C29H17FN2S — CID 145025190

IUPAC17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
SMILESFc1ccc2c(c1)sc1cc3c(cc12)c1cccnc1n3-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C29H17FN2S/c30-20-11-12-22-25-16-24-23-10-5-13-31-29(23)32(26(24)17-28(25)33-27(22)15-20)21-9-4-8-19(14-21)18-6-2-1-3-7-18/h1-17H
InChIKeyXHAVDSNRXMDUCN-UHFFFAOYSA-N
MW444.53 g/mol
LogP8.35
Rot. Bonds2

About 17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene

17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene (PubChem CID 145025190) has the molecular formula C29H17FN2S and a molecular weight of 444.53 g/mol. Its IUPAC name is 17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
PubChem CID145025190
Molecular FormulaC29H17FN2S
Molecular Weight444.53 g/mol
Exact Mass444.11
IUPAC Name17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
SMILESFc1ccc2c(c1)sc1cc3c(cc12)c1cccnc1n3-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C29H17FN2S/c30-20-11-12-22-25-16-24-23-10-5-13-31-29(23)32(26(24)17-28(25)33-27(22)15-20)21-9-4-8-19(14-21)18-6-2-1-3-7-18/h1-17H
InChIKeyXHAVDSNRXMDUCN-UHFFFAOYSA-N
XLogP8.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?
The IUPAC name of 17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene (CID 145025190) is 17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene.
What is the SMILES notation for 17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?
The canonical SMILES for 17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene is Fc1ccc2c(c1)sc1cc3c(cc12)c1cccnc1n3-c1cccc(-c2ccccc2)c1.
What is the InChIKey of 17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?
The InChIKey is XHAVDSNRXMDUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17FN2S/c30-20-11-12-22-25-16-24-23-10-5-13-31-29(23)32(26(24)17-28(25)33-27(22)15-20)21-9-4-8-19(14-21)18-6-2-1-3-7-18/h1-17H.
What are the key properties of 17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene?
17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene has a molecular weight of 444.53 g/mol, XLogP of 8.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-fluoro-10-(3-phenylphenyl)-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 145025190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).