2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol

C24H21FN2O2 — CID 143661706

IUPAC2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol
SMILESOc1ccccc1CCC12CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC31O2
InChIInChI=1S/C24H21FN2O2/c25-19-5-7-20(8-6-19)27-21-13-18-10-12-23(11-9-16-3-1-2-4-22(16)28)24(18,29-23)14-17(21)15-26-27/h1-8,13,15,28H,9-12,14H2
InChIKeyZDMZEPYIKKACFE-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.59
Rot. Bonds4

About 2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol

2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol (PubChem CID 143661706) has the molecular formula C24H21FN2O2 and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol.

Molecular Properties

Compound Name2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol
PubChem CID143661706
Molecular FormulaC24H21FN2O2
Molecular Weight388.44 g/mol
Exact Mass388.16
IUPAC Name2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol
SMILESOc1ccccc1CCC12CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC31O2
InChIInChI=1S/C24H21FN2O2/c25-19-5-7-20(8-6-19)27-21-13-18-10-12-23(11-9-16-3-1-2-4-22(16)28)24(18,29-23)14-17(21)15-26-27/h1-8,13,15,28H,9-12,14H2
InChIKeyZDMZEPYIKKACFE-UHFFFAOYSA-N
XLogP4.59
TPSA50.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol with MolForge

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Related Compounds

(4aS,5R)-5-[2-(2-ethylphenyl)ethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 123659258
methyl 6-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-6-methylcyclohexa-2,4-diene-1-carboxylate
CID 143674290
(5R)-1-(4-fluorophenyl)-5-[2-(2-iodophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 71102388
2-[2-[2-[(12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenyl]acetamide
CID 143674275
(2E,4Z)-2-ethenyl-N-ethyl-3-[2-[(12S)-6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]hexa-2,4-dienamide
CID 143674335
1-[2-[2-[(5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]azetidin-2-one
CID 71102420
(4aS,5R)-1-(4-fluorophenyl)-5-[2-(2-isocyanophenyl)ethyl]-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 59612819
N-[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]acetamide
CID 24945224
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide
CID 71456433
5-[2-(2,4-difluorophenyl)ethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 85088793
(4aR,5R)-4a-cyclopropyl-5-[2-(2-cyclopropylsulfonylphenyl)ethyl]-1-(4-fluorophenyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 52934497
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methyliodanuidylbenzamide
CID 163735981

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol?
The IUPAC name of 2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol (CID 143661706) is 2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol.
What is the SMILES notation for 2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol?
The canonical SMILES for 2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol is Oc1ccccc1CCC12CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC31O2.
What is the InChIKey of 2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol?
The InChIKey is ZDMZEPYIKKACFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2/c25-19-5-7-20(8-6-19)27-21-13-18-10-12-23(11-9-16-3-1-2-4-22(16)28)24(18,29-23)14-17(21)15-26-27/h1-8,13,15,28H,9-12,14H2.
What are the key properties of 2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol?
2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol has a molecular weight of 388.44 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(4-fluorophenyl)-13-oxa-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenol is sourced from PubChem (CID 143661706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).