9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene

C42H29FN4O — CID 140952783

IUPAC9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Oc2c1cnc1c2c2ccccc2n1-c1cccc(C(F)c2ccc3c4ccccc4n4ccnc4c3c2)c1
InChIInChI=1S/C42H29FN4O/c1-42(2)32-14-5-8-17-36(32)48-39-33(42)24-45-41-37(39)30-13-4-7-16-35(30)47(41)27-11-9-10-25(22-27)38(43)26-18-19-28-29-12-3-6-15-34(29)46-21-20-44-40(46)31(28)23-26/h3-24,38H,1-2H3
InChIKeyFTNBAUIDFMZDMT-UHFFFAOYSA-N
MW624.72 g/mol
LogP10.62
Rot. Bonds3

About 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene

9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene (PubChem CID 140952783) 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]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
PubChem CID140952783
Molecular FormulaC42H29FN4O
Molecular Weight624.72 g/mol
Exact Mass624.23
IUPAC Name9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Oc2c1cnc1c2c2ccccc2n1-c1cccc(C(F)c2ccc3c4ccccc4n4ccnc4c3c2)c1
InChIInChI=1S/C42H29FN4O/c1-42(2)32-14-5-8-17-36(32)48-39-33(42)24-45-41-37(39)30-13-4-7-16-35(30)47(41)27-11-9-10-25(22-27)38(43)26-18-19-28-29-12-3-6-15-34(29)46-21-20-44-40(46)31(28)23-26/h3-24,38H,1-2H3
InChIKeyFTNBAUIDFMZDMT-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]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?
The IUPAC name of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene (CID 140952783) is 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene.
What is the SMILES notation for 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?
The canonical SMILES for 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene is CC1(C)c2ccccc2Oc2c1cnc1c2c2ccccc2n1-c1cccc(C(F)c2ccc3c4ccccc4n4ccnc4c3c2)c1.
What is the InChIKey of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?
The InChIKey is FTNBAUIDFMZDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29FN4O/c1-42(2)32-14-5-8-17-36(32)48-39-33(42)24-45-41-37(39)30-13-4-7-16-35(30)47(41)27-11-9-10-25(22-27)38(43)26-18-19-28-29-12-3-6-15-34(29)46-21-20-44-40(46)31(28)23-26/h3-24,38H,1-2H3.
What are the key properties of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?
9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-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]-14,14-dimethyl-21-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene is sourced from PubChem (CID 140952783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).