10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene

C35H22FN3S — CID 140954582

IUPAC10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
SMILESFC(c1cccc(-c2ccccn2)c1)c1cccc(-n2c3cc4sc5ccccc5c4cc3c3cccnc32)c1
InChIInChI=1S/C35H22FN3S/c36-34(23-9-5-8-22(18-23)30-14-3-4-16-37-30)24-10-6-11-25(19-24)39-31-21-33-29(26-12-1-2-15-32(26)40-33)20-28(31)27-13-7-17-38-35(27)39/h1-21,34H
InChIKeyAHIBHZKZBJLATK-UHFFFAOYSA-N
MW535.65 g/mol
LogP9.67
Rot. Bonds4

About 10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene

10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene (PubChem CID 140954582) has the molecular formula C35H22FN3S and a molecular weight of 535.65 g/mol. Its IUPAC name is 10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene.

Molecular Properties

Compound Name10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
PubChem CID140954582
Molecular FormulaC35H22FN3S
Molecular Weight535.65 g/mol
Exact Mass535.15
IUPAC Name10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
SMILESFC(c1cccc(-c2ccccn2)c1)c1cccc(-n2c3cc4sc5ccccc5c4cc3c3cccnc32)c1
InChIInChI=1S/C35H22FN3S/c36-34(23-9-5-8-22(18-23)30-14-3-4-16-37-30)24-10-6-11-25(19-24)39-31-21-33-29(26-12-1-2-15-32(26)40-33)20-28(31)27-13-7-17-38-35(27)39/h1-21,34H
InChIKeyAHIBHZKZBJLATK-UHFFFAOYSA-N
XLogP9.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene with MolForge

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Related Compounds

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3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-ethyl-2-methyl-1H-pyrrolo[2,3-b]pyridine
CID 54586116
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6-(1-Benzylindol-3-yl)-4-(4-methylpiperazin-1-yl)thieno[3,2-d]pyrimidine
CID 72199222
3-[3-(Benzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 86575029
9-[4-[2-[6-[3-(3,4-Dihydropyrido[2,3-b]indol-9-yl)-5-fluorophenyl]-2-pyridinyl]-3,4-dihydropyridin-6-yl]phenyl]pyrido[2,3-b]indole
CID 67966054
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CID 71666370
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1-N,6-N-di(dibenzothiophen-1-yl)-6-N-(2-fluorophenyl)-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89798904
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CID 90195052
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CID 90195053

Frequently Asked Questions

What is the IUPAC name of 10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene?
The IUPAC name of 10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene (CID 140954582) is 10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene.
What is the SMILES notation for 10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene?
The canonical SMILES for 10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene is FC(c1cccc(-c2ccccn2)c1)c1cccc(-n2c3cc4sc5ccccc5c4cc3c3cccnc32)c1.
What is the InChIKey of 10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene?
The InChIKey is AHIBHZKZBJLATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22FN3S/c36-34(23-9-5-8-22(18-23)30-14-3-4-16-37-30)24-10-6-11-25(19-24)39-31-21-33-29(26-12-1-2-15-32(26)40-33)20-28(31)27-13-7-17-38-35(27)39/h1-21,34H.
What are the key properties of 10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene?
10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene has a molecular weight of 535.65 g/mol, XLogP of 9.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene is sourced from PubChem (CID 140954582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).