3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene

C42H29FN4O — CID 140951676

IUPAC3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Oc2c1ccc1c3cccnc3n(-c3cccc(C(F)c4ccc5c6ccccc6n6ccnc6c5c4)c3)c21
InChIInChI=1S/C42H29FN4O/c1-42(2)33-13-4-6-15-36(33)48-39-34(42)19-18-30-31-12-8-20-44-41(31)47(38(30)39)27-10-7-9-25(23-27)37(43)26-16-17-28-29-11-3-5-14-35(29)46-22-21-45-40(46)32(28)24-26/h3-24,37H,1-2H3
InChIKeyIMBRDZOYCKSBJP-UHFFFAOYSA-N
MW624.72 g/mol
LogP10.62
Rot. Bonds3

About 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene

3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene (PubChem CID 140951676) has the molecular formula C42H29FN4O and a molecular weight of 624.72 g/mol. Its IUPAC name is 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene
PubChem CID140951676
Molecular FormulaC42H29FN4O
Molecular Weight624.72 g/mol
Exact Mass624.23
IUPAC Name3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Oc2c1ccc1c3cccnc3n(-c3cccc(C(F)c4ccc5c6ccccc6n6ccnc6c5c4)c3)c21
InChIInChI=1S/C42H29FN4O/c1-42(2)33-13-4-6-15-36(33)48-39-34(42)19-18-30-31-12-8-20-44-41(31)47(38(30)39)27-10-7-9-25(23-27)37(43)26-16-17-28-29-11-3-5-14-35(29)46-22-21-45-40(46)32(28)24-26/h3-24,37H,1-2H3
InChIKeyIMBRDZOYCKSBJP-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 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?
The IUPAC name of 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene (CID 140951676) is 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene.
What is the SMILES notation for 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?
The canonical SMILES for 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene is CC1(C)c2ccccc2Oc2c1ccc1c3cccnc3n(-c3cccc(C(F)c4ccc5c6ccccc6n6ccnc6c5c4)c3)c21.
What is the InChIKey of 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?
The InChIKey is IMBRDZOYCKSBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29FN4O/c1-42(2)33-13-4-6-15-36(33)48-39-34(42)19-18-30-31-12-8-20-44-41(31)47(38(30)39)27-10-7-9-25(23-27)37(43)26-16-17-28-29-11-3-5-14-35(29)46-22-21-45-40(46)32(28)24-26/h3-24,37H,1-2H3.
What are the key properties of 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?
3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-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 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene is sourced from PubChem (CID 140951676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).