14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene

C42H29FN4S — CID 140953443

IUPAC14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene
SMILESCC1(C)c2cccnc2N(c2cccc(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)c2)c2ccc3c(sc4ccccc43)c21
InChIInChI=1S/C42H29FN4S/c1-42(2)33-13-8-20-44-41(33)47(35-19-18-31-30-12-4-6-15-36(30)48-39(31)37(35)42)27-10-7-9-25(23-27)38(43)26-16-17-28-29-11-3-5-14-34(29)46-22-21-45-40(46)32(28)24-26/h3-24,38H,1-2H3
InChIKeyFPPCXDVTRWAAQZ-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.57
Rot. Bonds3

About 14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene

14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene (PubChem CID 140953443) has the molecular formula C42H29FN4S and a molecular weight of 640.79 g/mol. Its IUPAC name is 14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene
PubChem CID140953443
Molecular FormulaC42H29FN4S
Molecular Weight640.79 g/mol
Exact Mass640.21
IUPAC Name14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene
SMILESCC1(C)c2cccnc2N(c2cccc(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)c2)c2ccc3c(sc4ccccc43)c21
InChIInChI=1S/C42H29FN4S/c1-42(2)33-13-8-20-44-41(33)47(35-19-18-31-30-12-4-6-15-36(30)48-39(31)37(35)42)27-10-7-9-25(23-27)38(43)26-16-17-28-29-11-3-5-14-34(29)46-22-21-45-40(46)32(28)24-26/h3-24,38H,1-2H3
InChIKeyFPPCXDVTRWAAQZ-UHFFFAOYSA-N
XLogP11.57
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene?
The IUPAC name of 14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene (CID 140953443) is 14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene.
What is the SMILES notation for 14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene?
The canonical SMILES for 14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene is CC1(C)c2cccnc2N(c2cccc(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)c2)c2ccc3c(sc4ccccc43)c21.
What is the InChIKey of 14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene?
The InChIKey is FPPCXDVTRWAAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29FN4S/c1-42(2)33-13-8-20-44-41(33)47(35-19-18-31-30-12-4-6-15-36(30)48-39(31)37(35)42)27-10-7-9-25(23-27)38(43)26-16-17-28-29-11-3-5-14-34(29)46-22-21-45-40(46)32(28)24-26/h3-24,38H,1-2H3.
What are the key properties of 14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene?
14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene has a molecular weight of 640.79 g/mol, XLogP of 11.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-3-thia-14,16-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 140953443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).