21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C42H29FN4S — CID 140954586

IUPAC21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
SMILESCC1(C)c2cccnc2N(c2cccc(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)c2)c2c1ccc1sc3ccccc3c21
InChIInChI=1S/C42H29FN4S/c1-42(2)32-18-19-36-37(30-12-4-6-15-35(30)48-36)39(32)47(41-33(42)13-8-20-44-41)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)31(28)24-26/h3-24,38H,1-2H3
InChIKeyXXLZZQBADSJRBT-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.57
Rot. Bonds3

About 21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 140954586) has the molecular formula C42H29FN4S and a molecular weight of 640.79 g/mol. Its IUPAC name is 21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
PubChem CID140954586
Molecular FormulaC42H29FN4S
Molecular Weight640.79 g/mol
Exact Mass640.21
IUPAC Name21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
SMILESCC1(C)c2cccnc2N(c2cccc(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)c2)c2c1ccc1sc3ccccc3c21
InChIInChI=1S/C42H29FN4S/c1-42(2)32-18-19-36-37(30-12-4-6-15-35(30)48-36)39(32)47(41-33(42)13-8-20-44-41)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)31(28)24-26/h3-24,38H,1-2H3
InChIKeyXXLZZQBADSJRBT-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 21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(8-Fluoro-6-thiophen-3-ylimidazo[1,2-a]pyridin-3-yl)methyl]quinoline
CID 122179433
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
CID 90363919
8-Fluoro-4-[(2-thiophen-3-ylimidazo[4,5-b]pyrazin-3-yl)methyl]quinoline
CID 90884664
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
CID 123608329
N-(2-fluorophenyl)-N-[7-[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
CID 123641818
14-[7,7-Diethyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-22-methyl-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 123890507
12-[[7,8-Diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]methylidene]-16-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 123901090
3-(1-Benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline
CID 129131680
20-Fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-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 132184366
5-Fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
CID 134182650
4-[10-[4-(2,6-Difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389065
4-[10-(2,6-Difluoro-3-pyridinyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389074

Frequently Asked Questions

What is the IUPAC name of 21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The IUPAC name of 21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 140954586) is 21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.
What is the SMILES notation for 21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The canonical SMILES for 21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is CC1(C)c2cccnc2N(c2cccc(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)c2)c2c1ccc1sc3ccccc3c21.
What is the InChIKey of 21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
The InChIKey is XXLZZQBADSJRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29FN4S/c1-42(2)32-18-19-36-37(30-12-4-6-15-35(30)48-36)39(32)47(41-33(42)13-8-20-44-41)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)31(28)24-26/h3-24,38H,1-2H3.
What are the key properties of 21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?
21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(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 21-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 140954586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).