9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C42H29FN4O — CID 140953173

IUPAC9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Oc2ccc3c(c21)c1cccnc1n3-c1cccc(C(F)c2ccc3c4ccccc4n4ccnc4c3c2)c1
InChIInChI=1S/C42H29FN4O/c1-42(2)32-13-4-6-15-35(32)48-36-19-18-34-37(38(36)42)30-12-8-20-44-41(30)47(34)27-10-7-9-25(23-27)39(43)26-16-17-28-29-11-3-5-14-33(29)46-22-21-45-40(46)31(28)24-26/h3-24,39H,1-2H3
InChIKeyMJQUFYZRCLBEIM-UHFFFAOYSA-N
MW624.72 g/mol
LogP10.62
Rot. Bonds3

About 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 140953173) has the molecular formula C42H29FN4O and a molecular weight of 624.72 g/mol. Its IUPAC name is 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

Compound Name9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
PubChem CID140953173
Molecular FormulaC42H29FN4O
Molecular Weight624.72 g/mol
Exact Mass624.23
IUPAC Name9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Oc2ccc3c(c21)c1cccnc1n3-c1cccc(C(F)c2ccc3c4ccccc4n4ccnc4c3c2)c1
InChIInChI=1S/C42H29FN4O/c1-42(2)32-13-4-6-15-35(32)48-36-19-18-34-37(38(36)42)30-12-8-20-44-41(30)47(34)27-10-7-9-25(23-27)39(43)26-16-17-28-29-11-3-5-14-33(29)46-22-21-45-40(46)31(28)24-26/h3-24,39H,1-2H3
InChIKeyMJQUFYZRCLBEIM-UHFFFAOYSA-N
XLogP10.62
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene with MolForge

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Related Compounds

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CID 44581602
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CID 71763607
1-[3-Methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenoxy]isoquinoline
CID 146025712
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CID 146025726
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6-(2-Fluoro-3-methoxyphenyl)-3-(1-methylindol-5-yl)imidazo[1,2-a]pyrazine
CID 155552901
6-[6-(3-Ethoxyphenyl)imidazo[1,2-a]pyrazin-3-yl]quinoline
CID 155554084
2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline
CID 90440786
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CID 139346165

Frequently Asked Questions

What is the IUPAC name of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The IUPAC name of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 140953173) is 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.
What is the SMILES notation for 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The canonical SMILES for 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is CC1(C)c2ccccc2Oc2ccc3c(c21)c1cccnc1n3-c1cccc(C(F)c2ccc3c4ccccc4n4ccnc4c3c2)c1.
What is the InChIKey of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The InChIKey is MJQUFYZRCLBEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29FN4O/c1-42(2)32-13-4-6-15-35(32)48-36-19-18-34-37(38(36)42)30-12-8-20-44-41(30)47(34)27-10-7-9-25(23-27)39(43)26-16-17-28-29-11-3-5-14-33(29)46-22-21-45-40(46)31(28)24-26/h3-24,39H,1-2H3.
What are the key properties of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 624.72 g/mol, XLogP of 10.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-oxa-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 140953173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).