3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

C39H23FN4S — CID 140953972

IUPAC3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESFC(c1cccc(-n2c3ncccc3c3ccc4c5ccccc5sc4c32)c1)c1ccc2c3ccccc3n3ccnc3c2c1
InChIInChI=1S/C39H23FN4S/c40-35(24-14-15-26-27-9-1-3-12-33(27)43-20-19-42-38(43)32(26)22-24)23-7-5-8-25(21-23)44-36-29(31-11-6-18-41-39(31)44)16-17-30-28-10-2-4-13-34(28)45-37(30)36/h1-22,35H
InChIKeyZXHZXDPLDWWXTD-UHFFFAOYSA-N
MW598.71 g/mol
LogP10.56
Rot. Bonds3

About 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (PubChem CID 140953972) has the molecular formula C39H23FN4S and a molecular weight of 598.71 g/mol. Its IUPAC name is 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
PubChem CID140953972
Molecular FormulaC39H23FN4S
Molecular Weight598.71 g/mol
Exact Mass598.16
IUPAC Name3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESFC(c1cccc(-n2c3ncccc3c3ccc4c5ccccc5sc4c32)c1)c1ccc2c3ccccc3n3ccnc3c2c1
InChIInChI=1S/C39H23FN4S/c40-35(24-14-15-26-27-9-1-3-12-33(27)43-20-19-42-38(43)32(26)22-24)23-7-5-8-25(21-23)44-36-29(31-11-6-18-41-39(31)44)16-17-30-28-10-2-4-13-34(28)45-37(30)36/h1-22,35H
InChIKeyZXHZXDPLDWWXTD-UHFFFAOYSA-N
XLogP10.56
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene with MolForge

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Related Compounds

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N-(2-fluorophenyl)-N-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
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12-[9,9-Diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-thia-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
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CID 123641818

Frequently Asked Questions

What is the IUPAC name of 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The IUPAC name of 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (CID 140953972) is 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.
What is the SMILES notation for 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The canonical SMILES for 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is FC(c1cccc(-n2c3ncccc3c3ccc4c5ccccc5sc4c32)c1)c1ccc2c3ccccc3n3ccnc3c2c1.
What is the InChIKey of 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The InChIKey is ZXHZXDPLDWWXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23FN4S/c40-35(24-14-15-26-27-9-1-3-12-33(27)43-20-19-42-38(43)32(26)22-24)23-7-5-8-25(21-23)44-36-29(31-11-6-18-41-39(31)44)16-17-30-28-10-2-4-13-34(28)45-37(30)36/h1-22,35H.
What are the key properties of 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene has a molecular weight of 598.71 g/mol, XLogP of 10.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 140953972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).