17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

C42H29FN4S — CID 140954803

IUPAC17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
SMILESCC1(C)c2ccc(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)cc2N(c2ccccn2)c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C42H29FN4S/c1-42(2)32-17-15-26(40(43)25-14-16-27-28-9-3-5-11-34(28)46-20-19-45-41(46)31(27)21-25)22-35(32)47(39-13-7-8-18-44-39)36-24-38-30(23-33(36)42)29-10-4-6-12-37(29)48-38/h3-24,40H,1-2H3
InChIKeyWOLONIABEYKLOZ-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.57
Rot. Bonds3

About 17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (PubChem CID 140954803) has the molecular formula C42H29FN4S and a molecular weight of 640.79 g/mol. Its IUPAC name is 17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
PubChem CID140954803
Molecular FormulaC42H29FN4S
Molecular Weight640.79 g/mol
Exact Mass640.21
IUPAC Name17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
SMILESCC1(C)c2ccc(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)cc2N(c2ccccn2)c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C42H29FN4S/c1-42(2)32-17-15-26(40(43)25-14-16-27-28-9-3-5-11-34(28)46-20-19-45-41(46)31(27)21-25)22-35(32)47(39-13-7-8-18-44-39)36-24-38-30(23-33(36)42)29-10-4-6-12-37(29)48-38/h3-24,40H,1-2H3
InChIKeyWOLONIABEYKLOZ-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 17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene with MolForge

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Related Compounds

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6-(6-Thiophen-3-ylimidazo[1,2-a]pyrazin-3-yl)quinoline
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6-[(8-Fluoro-6-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]quinoline
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7-Fluoro-6-[1-[5-(4-methylsulfanylphenyl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline
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5,7-Difluoro-6-[1-(5-thiophen-3-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]quinoline
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1-N,6-N-di(dibenzothiophen-1-yl)-6-N-(2-fluorophenyl)-1-N-pyridin-2-ylpyrene-1,6-diamine
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2-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]-N-(4-fluorophenyl)-N-(5-phenylthiophen-2-yl)pyrimidin-5-amine
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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
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3-(1-Benzothiophen-2-ylmethyl)-2-ethyl-4-methyl-6-[1-(3-methylimidazol-4-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline
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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
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Frequently Asked Questions

What is the IUPAC name of 17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The IUPAC name of 17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (CID 140954803) is 17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.
What is the SMILES notation for 17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The canonical SMILES for 17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is CC1(C)c2ccc(C(F)c3ccc4c5ccccc5n5ccnc5c4c3)cc2N(c2ccccn2)c2cc3sc4ccccc4c3cc21.
What is the InChIKey of 17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The InChIKey is WOLONIABEYKLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29FN4S/c1-42(2)32-17-15-26(40(43)25-14-16-27-28-9-3-5-11-34(28)46-20-19-45-41(46)31(27)21-25)22-35(32)47(39-13-7-8-18-44-39)36-24-38-30(23-33(36)42)29-10-4-6-12-37(29)48-38/h3-24,40H,1-2H3.
What are the key properties of 17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(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 17-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 140954803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).